| 1 | IDs | molecule_pref_name | max_pChEMBL | max_pChEMBL_target | # Target Organisms | Target Organisms | # Known Targets | Known Targets | target_pref_name | smiles |
|---|
| 2 | CHEMBL94657 | PATUPILONE | 10.67 | CHEMBL1075590 | 695 | Sus scrofa, Mus musculus, None, Plasmodium falciparum, Homo sapiens, Rattus norvegicus | 695 | CHEMBL612519, CHEMBL614129, CHEMBL1075484, CHEMBL1075486, CHEMBL614206, CHEMBL2366102, CHEMBL2366199, CHEMBL2366066, CHEMBL614536, CHEMBL2366353, CHEMBL614487, CHEMBL2366227, CHEMBL2366127, CHEMBL614628, CHEMBL614004, CHEMBL2366145, CHEMBL2366252, CHEMBL2366067, CHEMBL1075405, CHEMBL2366089, CHEMBL2366245, CHEMBL2366347, CHEMBL1075464, CHEMBL613503, CHEMBL2366292, CHEMBL614912, CHEMBL613488, CHEMBL1075511, CHEMBL1075426, CHEMBL1075437, CHEMBL2366248, CHEMBL2366148, CHEMBL1075471, CHEMBL614067, CHEMBL2366078, CHEMBL1075568, CHEMBL2366362, CHEMBL1075554, CHEMBL2366183, CHEMBL2366276, CHEMBL614740, CHEMBL2366287, CHEMBL614860, CHEMBL614489, CHEMBL2366202, CHEMBL614901, CHEMBL2366275, CHEMBL1075401, CHEMBL2366303, CHEMBL613835, CHEMBL613977, CHEMBL613870, CHEMBL2366166, CHEMBL612258, CHEMBL613855, CHEMBL1075509, CHEMBL2366195, CHEMBL612517, CHEMBL1075468, CHEMBL2366357, CHEMBL2366323, CHEMBL1075448, CHEMBL614208, CHEMBL614533, CHEMBL614736, CHEMBL614886, CHEMBL1293231, CHEMBL1075397, CHEMBL2366119, CHEMBL614643, CHEMBL614919, CHEMBL2366236, CHEMBL1075602, CHEMBL1075581, CHEMBL614451, CHEMBL1075407, CHEMBL2366360, CHEMBL1075386, CHEMBL2366309, CHEMBL612588, CHEMBL614917, CHEMBL1075485, CHEMBL1075427, CHEMBL2366296, CHEMBL2366188, CHEMBL1075469, CHEMBL2366082, CHEMBL614187, CHEMBL2366075, CHEMBL614279, CHEMBL1075536, CHEMBL2366262, CHEMBL1075494, CHEMBL394, CHEMBL2366217, CHEMBL1075456, CHEMBL2366274, CHEMBL2366144, CHEMBL614099, CHEMBL1075522, CHEMBL614943, CHEMBL2366372, CHEMBL1075488, CHEMBL2366161, CHEMBL2366368, CHEMBL1075477, CHEMBL1075552, CHEMBL614277, CHEMBL3401, CHEMBL1075472, CHEMBL1075413, CHEMBL1075560, CHEMBL2366354, CHEMBL614317, CHEMBL2366200, CHEMBL1075557, CHEMBL1075580, CHEMBL1075523, CHEMBL1075461, CHEMBL2366174, CHEMBL2366291, CHEMBL1075457, CHEMBL614379, CHEMBL614295, CHEMBL1075462, CHEMBL613505, CHEMBL2366176, CHEMBL615010, CHEMBL614075, CHEMBL2366154, CHEMBL614642, CHEMBL2366298, CHEMBL2366327, CHEMBL612250, CHEMBL1075567, CHEMBL1075594, CHEMBL2366118, CHEMBL1075442, CHEMBL1075412, CHEMBL614247, CHEMBL2366213, CHEMBL2366246, CHEMBL2366331, CHEMBL2366101, CHEMBL1075584, CHEMBL1075576, CHEMBL2366191, CHEMBL2366138, CHEMBL2366304, CHEMBL2366141, CHEMBL613508, CHEMBL612569, CHEMBL1075596, CHEMBL2366137, CHEMBL2366173, CHEMBL2366215, CHEMBL614931, CHEMBL614908, CHEMBL614281, CHEMBL1075553, CHEMBL2366175, CHEMBL2366256, CHEMBL2366232, CHEMBL614135, CHEMBL2366356, CHEMBL614610, CHEMBL2366224, CHEMBL1075565, CHEMBL1075531, CHEMBL614509, CHEMBL385, CHEMBL1075453, CHEMBL614645, CHEMBL614567, CHEMBL2366172, CHEMBL1075430, CHEMBL2366072, CHEMBL2366318, CHEMBL2366182, CHEMBL2366238, CHEMBL614145, CHEMBL2366198, CHEMBL2366310, CHEMBL1075482, CHEMBL614387, CHEMBL2366063, CHEMBL2366371, CHEMBL614197, CHEMBL613858, CHEMBL1075587, CHEMBL2366271, CHEMBL614725, CHEMBL2366228, CHEMBL1075530, CHEMBL2366204, CHEMBL1075563, CHEMBL613300, CHEMBL614213, CHEMBL614561, CHEMBL614529, CHEMBL1075532, CHEMBL614514, CHEMBL613984, CHEMBL612542, CHEMBL2366186, CHEMBL1075432, CHEMBL2366061, CHEMBL2366112, CHEMBL1075400, CHEMBL2366322, CHEMBL614286, CHEMBL2366133, CHEMBL2366207, CHEMBL1075454, CHEMBL2366192, CHEMBL614920, CHEMBL614012, CHEMBL2366074, CHEMBL2366264, CHEMBL1075495, CHEMBL1075601, CHEMBL2366279, CHEMBL613531, CHEMBL384, CHEMBL2366258, CHEMBL2366163, CHEMBL2366348, CHEMBL382, CHEMBL614388, CHEMBL2366179, CHEMBL614826, CHEMBL614347, CHEMBL2366239, CHEMBL2366242, CHEMBL2366283, CHEMBL1075533, CHEMBL1075436, CHEMBL1075590, CHEMBL2366160, CHEMBL1075519, CHEMBL1075496, CHEMBL2366284, CHEMBL2366136, CHEMBL2366098, CHEMBL614590, CHEMBL1075415, CHEMBL614913, CHEMBL1075577, CHEMBL614245, CHEMBL395, CHEMBL1075493, CHEMBL614300, CHEMBL2366317, CHEMBL612555, CHEMBL614516, CHEMBL2366130, CHEMBL2366090, CHEMBL1075518, CHEMBL2366358, CHEMBL1075588, CHEMBL2366335, CHEMBL614343, CHEMBL2366311, CHEMBL2366108, CHEMBL1075450, CHEMBL2366218, CHEMBL1075504, CHEMBL2366316, CHEMBL2366297, CHEMBL614805, CHEMBL2366111, CHEMBL1075562, CHEMBL614905, CHEMBL614923, CHEMBL2366208, CHEMBL613998, CHEMBL1075514, CHEMBL1075478, CHEMBL2366272, CHEMBL2366076, CHEMBL613859, CHEMBL1075490, CHEMBL1075516, CHEMBL1075611, CHEMBL614335, CHEMBL390, CHEMBL614144, CHEMBL1075458, CHEMBL1075607, CHEMBL2366219, CHEMBL1075543, CHEMBL2366135, CHEMBL613997, CHEMBL1075409, CHEMBL2366307, CHEMBL2366099, CHEMBL2366263, CHEMBL2366363, CHEMBL1075513, CHEMBL1075414, CHEMBL614584, CHEMBL2366105, CHEMBL612583, CHEMBL2366110, CHEMBL1075500, CHEMBL2366203, CHEMBL613831, CHEMBL1075410, CHEMBL1075479, CHEMBL1075481, CHEMBL1075406, CHEMBL1075467, CHEMBL2366177, CHEMBL2366097, CHEMBL2366359, CHEMBL2366367, CHEMBL612262, CHEMBL2366189, CHEMBL1075545, CHEMBL614997, CHEMBL2366329, CHEMBL614195, CHEMBL1075421, CHEMBL1075570, CHEMBL2366071, CHEMBL614241, CHEMBL1075561, CHEMBL614517, CHEMBL614334, CHEMBL1075393, CHEMBL2366104, CHEMBL2366184, CHEMBL1075428, CHEMBL1075540, CHEMBL2366205, CHEMBL2366147, CHEMBL3879801, CHEMBL614733, CHEMBL2366302, CHEMBL2366229, CHEMBL614051, CHEMBL612799, CHEMBL2366100, CHEMBL2366096, CHEMBL2366243, CHEMBL2366328, CHEMBL614353, CHEMBL1075583, CHEMBL1075534, CHEMBL2366091, CHEMBL612545, CHEMBL2366293, CHEMBL1075396, CHEMBL1075525, CHEMBL1075487, CHEMBL2366320, CHEMBL2366206, CHEMBL2366073, CHEMBL2366261, CHEMBL2366230, CHEMBL614884, CHEMBL2366365, CHEMBL2366257, CHEMBL612796, CHEMBL1075447, CHEMBL2366313, CHEMBL2366351, CHEMBL613102, CHEMBL1075510, CHEMBL1075399, CHEMBL612701, CHEMBL1075573, CHEMBL1075384, CHEMBL2366370, CHEMBL1075598, CHEMBL2366223, CHEMBL614774, CHEMBL614896, CHEMBL612440, CHEMBL1075591, CHEMBL1075455, CHEMBL1075438, CHEMBL614894, CHEMBL2366250, CHEMBL2366294, CHEMBL614140, CHEMBL614066, CHEMBL383, CHEMBL614056, CHEMBL2366132, CHEMBL1075571, CHEMBL2366146, CHEMBL1075395, CHEMBL2366233, CHEMBL1075418, CHEMBL1075541, CHEMBL2366226, CHEMBL1075491, CHEMBL612570, CHEMBL2366341, CHEMBL614107, CHEMBL1075382, CHEMBL2366143, CHEMBL2366241, CHEMBL2366209, CHEMBL612256, CHEMBL614476, CHEMBL1075404, CHEMBL2366301, CHEMBL2366142, CHEMBL2366070, CHEMBL1075466, CHEMBL2366157, CHEMBL2366295, CHEMBL614534, CHEMBL2366337, CHEMBL1075521, CHEMBL614039, CHEMBL2366181, CHEMBL2366120, CHEMBL2366126, CHEMBL2366253, CHEMBL1075465, CHEMBL2366332, CHEMBL2366247, CHEMBL2366222, CHEMBL1075411, CHEMBL2366315, CHEMBL2366159, CHEMBL2366277, CHEMBL2366225, CHEMBL1075475, CHEMBL1075517, CHEMBL614243, CHEMBL2366216, CHEMBL1075425, CHEMBL2366361, CHEMBL2366346, CHEMBL614177, CHEMBL1075431, CHEMBL1075391, CHEMBL2366299, CHEMBL614925, CHEMBL387, CHEMBL614055, CHEMBL613530, CHEMBL2366114, CHEMBL1075586, CHEMBL2366308, CHEMBL614882, CHEMBL2366306, CHEMBL1075439, CHEMBL1075585, CHEMBL2366094, CHEMBL1075537, CHEMBL2366334, CHEMBL1075463, CHEMBL2366201, CHEMBL614535, CHEMBL2366349, CHEMBL614694, CHEMBL614054, CHEMBL2366254, CHEMBL615023, CHEMBL2366319, CHEMBL2366369, CHEMBL614355, CHEMBL1075429, CHEMBL1075499, CHEMBL2366194, CHEMBL1075505, CHEMBL2366131, CHEMBL1075402, CHEMBL2366185, CHEMBL1075416, CHEMBL1075539, CHEMBL2366156, CHEMBL1075592, CHEMBL1075600, CHEMBL1075524, CHEMBL612565, CHEMBL1075483, CHEMBL2366210, CHEMBL2366125, CHEMBL1075444, CHEMBL2366343, CHEMBL2366121, CHEMBL614580, CHEMBL614940, CHEMBL2366281, CHEMBL1075446, CHEMBL1075435, CHEMBL614352, CHEMBL1075575, CHEMBL1075593, CHEMBL2366106, CHEMBL1075555, CHEMBL2366087, CHEMBL2366149, CHEMBL614660, CHEMBL2366273, CHEMBL1075605, CHEMBL2366153, CHEMBL1075610, CHEMBL2366352, CHEMBL2366355, CHEMBL1075574, CHEMBL613868, CHEMBL2366167, CHEMBL614586, CHEMBL2366286, CHEMBL2366081, CHEMBL613854, CHEMBL2366235, CHEMBL1075460, CHEMBL613860, CHEMBL1075422, CHEMBL1075470, CHEMBL614709, CHEMBL2366214, CHEMBL2366084, CHEMBL400, CHEMBL2366170, CHEMBL2366079, CHEMBL614804, CHEMBL614530, CHEMBL614582, CHEMBL2366187, CHEMBL2366326, CHEMBL612566, CHEMBL2366267, CHEMBL614519, CHEMBL614588, CHEMBL2366069, CHEMBL2366251, CHEMBL614587, CHEMBL2366339, CHEMBL1075387, CHEMBL1075579, CHEMBL1075503, CHEMBL2366333, CHEMBL2366190, CHEMBL1075526, CHEMBL2366231, CHEMBL1075606, CHEMBL2366240, CHEMBL2366155, CHEMBL1075535, CHEMBL2366124, CHEMBL1075434, CHEMBL1075398, CHEMBL2366290, CHEMBL613888, CHEMBL614512, CHEMBL2366278, CHEMBL1075564, CHEMBL2366062, CHEMBL614803, CHEMBL614515, CHEMBL612657, CHEMBL1075423, CHEMBL614581, CHEMBL1075544, CHEMBL612815, CHEMBL613509, CHEMBL614354, CHEMBL1075604, CHEMBL1075498, CHEMBL2366123, CHEMBL1075417, CHEMBL1075502, CHEMBL398, CHEMBL364, CHEMBL396, CHEMBL613889, CHEMBL1075558, CHEMBL2366314, CHEMBL2366330, CHEMBL1075515, CHEMBL2366165, CHEMBL2366086, CHEMBL1075383, CHEMBL1075582, CHEMBL612279, CHEMBL2366211, CHEMBL614096, CHEMBL614036, CHEMBL1075433, CHEMBL1075578, CHEMBL614934, CHEMBL1075445, CHEMBL2366312, CHEMBL1075501, CHEMBL2366366, CHEMBL2366280, CHEMBL614949, CHEMBL2146315, CHEMBL2366077, CHEMBL2366221, CHEMBL2366266, CHEMBL2366342, CHEMBL2366116, CHEMBL2366065, CHEMBL614034, CHEMBL1075546, CHEMBL1075566, CHEMBL2366068, CHEMBL1075441, CHEMBL2366092, CHEMBL614454, CHEMBL1075449, CHEMBL614255, CHEMBL614356, CHEMBL612255, CHEMBL1075542, CHEMBL614721, CHEMBL1075538, CHEMBL2366083, CHEMBL614899, CHEMBL1075408, CHEMBL1075595, CHEMBL2366344, CHEMBL2366220, CHEMBL614801, CHEMBL1075392, CHEMBL1075556, CHEMBL612447, CHEMBL2366340, CHEMBL1075489, CHEMBL2366171, CHEMBL2366109, CHEMBL2366305, CHEMBL1075440, CHEMBL614361, CHEMBL615022, CHEMBL1075497, CHEMBL1075547, CHEMBL1075527, CHEMBL2366268, CHEMBL2366178, CHEMBL614879, CHEMBL2366300, CHEMBL2366139, CHEMBL2366115, CHEMBL2366234, CHEMBL1075385, CHEMBL2366152, CHEMBL2366338, CHEMBL614775, CHEMBL614836, CHEMBL612264, CHEMBL1075528, CHEMBL1075459, CHEMBL2366140, CHEMBL2366196, CHEMBL2366373, CHEMBL2366259, CHEMBL612263, CHEMBL1075589, CHEMBL2366193, CHEMBL1075480, CHEMBL2366285, CHEMBL2366169, CHEMBL1075569, CHEMBL1075394, CHEMBL2366265, CHEMBL2366325, CHEMBL1075403, CHEMBL2366093, CHEMBL614916, CHEMBL1075419, CHEMBL2366364, CHEMBL613529, CHEMBL614214, CHEMBL1075612 | AGS, NCI-H1703, MKN-7, HT-1080, NCI-H226, Lu-65, CPC-N, LAN-6, SBC-5, LB2241-RCC, NCI-H1436, TE-1, CaR-1, HuP-T3, BB30-HNC, P30-OHK, SK-MEL-30, C-33-A, RPMI-2650, 8-MG-BA, HPAF-II, EW-7, NCI-H650, DOHH-2, MHH-ES-1, TYK-nu, HT-3, Raji, NCI-H1770, NCI-H82, NCI-H1694, MOLT-16, MS-1, EFO-27, HCC1187, BPH-1, CAL-54, NEC8, Becker, NB13, 8305C, SMMC-7721, CHP-212, GT3TKB, HuCCT-1, MHH-NB-11, MEG-01, A-427, SW756, Plasmodium falciparum, Calu-6, HH, LS-411N, MIA PaCa-2, EVSA-T, MN-60, LB771-HNC, SK-PN-DW, TE-15, IGROV-1, NCCIT, IST-SL2, D-392MG, SW13, NCI-H1651, HTC-C3, EB-3, NCI-H2452, OAW-28, RS4-11, MKN-28, MZ1-PC, SJSA-1, SW780, NCI-H2030, EW-11, NCI-H2342, LN-405, TCC-SUP, NCI-H522, LU-99A, NCI-H727, DU-4475, ES1, DOK, LB1047-RCC, EFE-184, SIG-M5, COLO-824, M059J, NCI-H2087, Unchecked, DBTRG-05MG, NCI-H1299, KMOE-2, GOTO, Nuclear receptor ROR-gamma, COR-L23, MFE-280, NUGC-3, NB1, A498, SU-DHL-1, CAL-85-1, GAMG, CAL-51, UMC-11, NCI-H1734, RCC10RGB, BL-41, TE-8, RT-112, NCI-H810, P12-Ichikawa, TE-9, LXF-289 cell line, IST-MEL1, MFM-223, TE-12, ES7, COLO-829, UACC-62, NCI-H358, SK-NEP-1, WSU-NHL, HCC1569, M14, SW-620, U-118-MG, ESS-1, KB, RPMI-8226, TUR, CAS-1, KOSC-2, CAL-120, CAL-72, ARH-77, RCM-1, HT, Huh-7, SCC-4, KP-4, YT, A 172, HOP-62, JVM-2, SCC-15, C2BBe1, RPMI-6666, BB49-HNC, SNB-75, LB831-BLC, HT-144, LS-513, CP66-MEL, D-263MG, G-361, SK-LMS-1, OPM-2, MCF7, LS-1034, NCI-H1437, LOUCY, NCI-H446, COR-L279, CMK, SK-UT-1, CAL-27, CCRF-CEM, SNU-387, HL-60, NCI-H64, BV-173, KY821, KLE, NCI-H23, MES-SA, NCI-H322M, L-540, Daudi, KP-N-YN, CHL-1, IA-LM, MFH-ino, NCI-H2141, no-10, HuTu80, UO-31, HDLM-2, KU812 cell line, COR-L105, SK-MEL-28, OVCAR-4, NCI-H1838, SW1573, NB12, HCC70, NOS-1, EKVX, TALL-1, PC-3, C32, BEN, KM-H2, EHEB, NCI-H1793, SW626, CAPAN-1, RVH-421, K562, BE-13, UACC-257, NCI-H1650, RPMI 8402, KYSE-270, NMC-G1, MG-63, NCI-H1304, 1A9/ptx-22, T-24, HuO-3N1, DU-145, COLO-320-HSR, MDA-MB-361, A2058, SHP77, BHY, NCI-H187, MDA-MB-175-VII, SNU-C2B, NCI-H460, NCI-H2227, LC-1F, JIYOYE, SNU-449, NCI-H1618, Capan-2, SW837, SW1463, YKG-1, T84, AN3-CA, MDA-MB-231, GAK, KYSE-140, NCI-H720, NTERA-2-cl-D1, GR-ST, C-4-II, SCLC-21H, Sus scrofa, COLO-668, NCI-H596, RERF-LC-MS, MLMA, SK-CO-1, HCT-15, CAL-39, RD, SCC-3, IST-MES1, GMS-10, ChaGo-K-1, NCI-H1155, HT1197, SN12C, DSH1, THP-1, TE-5, NCI-H1963, K052, DK-MG, Ca9-22, A-375, OVCAR-3, Calu-3, MDA-MB-453, NCI-H719, NCI-H1573, ATN-1, NB10, H4, LoVo, MZ7-mel, REH, J-RT3-T3-5, D283 Med, DMS-79, LB2518-MEL, LB373-MEL-D, SK-N-AS, A4-Fuk, MDA-MB-415, COLO-680N, A253 cell line, NCI-H2052, LU-165, KYSE-450, T98G, Caov-3 cell line, NCI-H1755, Calu-1, COLO-741, AU565, LB996-RCC, GI-ME-N, U-87 MG, OS-RC-2, NCI-H2122, LNCaP-Clone-FGC, SNG-M, NB5, SW1417, NCI-H1792, KYSE-510, DMS-53, QIMR-WIL, BT-474, Hs-578T, SUP-T1, NCI-H1882, SK-HEP1, SK-MM-2, SW872, HuP-T4, NOMO-1, KYSE-70 cell line, MFE-296, SK-N-DZ, S-117, MZ2-MEL, SCC-25, NCI-H524, C3A, HEL, Detroit562, NCI-H1355, SAOS-2, HMV-2 cell line, NCI-H2196, LS-123, MDA-MB-468, NCI-H661, IGR-1, HCC1143, A101D, CAL-148, NCI-H1522, HCC1937, HD-MY-Z, SF-126, SF-268, CAKI-1, NCI-H209, SAS, OCI-AML2, SKG-IIIa, MeWo, DG-75, BT-20, KINGS-1, LCLC-97TM1, EB2, COLO-679, HN, IST-SL1, ABC-1, MHH-CALL-2, TGW, SCH, HCC1395, COLO-792, BHT-101, KURAMOCHI, LK-2, SK-N-FI, NCI-H2009, EM-2, BL-70, HCC2218, TE-6, ACN, LB647-SCLC, NCI-H1623, COLO-678, ES3, 8505C, SW982, KB 3-1, PANC-03-27, P31-FUJ, SK-OV-3, SK-MES-1, NON-PROTEIN TARGET, KG-1, HSC-3, Bel-7402, U-251, BFTC-905, CESS, ONS-76, D-502MG, RT-4, KARPAS-422, OE33, RH-1, GP5d, 23132-87, DMS-114, CCF-STTG1, 1A9, ASPC1, CW-2, SBC-1, SF-539, LC4-1, A673, Nuclear receptor subfamily 1 group I member 2, ME-180, ML-2, SNU-475, MEL-HO, SNU-423, U-266, HOS, UACC-812, TGBC1TKB, BFTC-909, DoTc2-4510, KNS-42, TE-10, EGI-1, OVCAR-5, SW1783, KNS-81-FD, KP-N-YS, DJM-1, LU-134-A, NCI-H1693, NCI-H520, RL, NCI-H2171, KU-19-19, NCI-H716, A3-KAW, HCC38, NCI-H2170, TE-11, A2780, HCC 2998, TT, TGBC24TKB, HLE, HOP-92, JVM-3, OMC-1, GCIY, L-428, KARPAS-299, CAMA-1, HCE-T, NCI-H2228, ES8, 5637, HCE-4, BC-3, NCI-H510A, SiHa, SK-MEL-2, COLO 205, NCI-H1563, NCI-H2081, G-402, EFO-21, MEL-JUSO, NCI-H747, SW948, VA-ES-BJ, CGTH-W-1, SK-MEL-24, LP-1, CAL-62, ACHN, HCC2157, CWR22R, EW-16, KGN, ALL-PO, Daoy, NCI-H2405, CHP-126, NCI-H1581, ECC4, KE-37, RKO, COR-L88, HT55, ES6, KS-1, SK-MEL3, CP50-MEL-B, CAL-12T, A704, HT-29, MC-CAR, BC1 cell line, SW48, SNU-16, ES5, HCC1599, EW-18, OE19, SNU-5, SW1710, TK-10, Ca-Ski, NCI-H1648, SW1088, BOKU, MKN-45, CTV-1, JEG-3, U2OS, PSN1, MHH-PREB-1, NCI-H1092, EW-1, ETK-1, LCLC-103H cell line, SNU-398, Panc1005, GB-1, RO82-W-1, KM12, DMS-273, NCI-H345, NCI-H1395, BXPC-3, HC-1, YAPC, SJRH30, BCPAP, NCI-H2126, EC-GI-10, RPMI-8866, MPP-89, HO-1-N-1, PA-1, HCC1419, K5, DB, SW1990, 639-V, HCC1806, SF-295, A204, SH-4, HT-1376, HEC-1, J82, MSTO-211H, DMS-153, HepG2, OCUB-M, COLO-684, NCI-N87, EW-13, A388, NCI-H526, VM-CUB-1, SW684, UACC-893, MV4-11, Pregnane X receptor, AM-38, NY, PFSK-1, DV-90, NB69, KMS-12-PE, LAMA-84, CAL-33, HGC-27, CTB-1, MC116, Ramos-2G6-4C10, 769-P, U-698-M, IPC-298, PC-14, HCT-116, RXF 393, NCI-H2347, UMUC3, RMG-I, PANC-08-13, GDM-1, EW-3, TE-441-T, KYSE-150 cell line, SW 962, 1A9/ptx-10, ST486, SR, IMR-5, 697, NCI-H28, PLC-PRF-5, NCI-H748, ES4, FaDu, MDA-MB-157, DEL, HAL-01, HSC-4, NKM-1, HCC1954, EOL1, KYSE-180, NCI-H838, KALS-1, MMAC-SF, no-11, WM-115, EFM-19, GCT, NCI-H889, NCI-H441, 786-0, HSC-2, OVCAR-8, MOLT-4, LOX IMVI, NB6, MONO-MAC-6, G-401, MRK-nu-1, SK-LU-1, KARPAS-45, NCI-H292, SIMA, CA46, NH-12, 647-V, SW 954, PF-382, KYSE-410, BB65-RCC, D-542MG, LU-139, SNU-C1, NCI-H1993, SCC-9, NCI-H69, KYSE-520 cell line, NCI-H1417, OAW-42, SK-MEL-1, L-363, EW-24, MKN-1, IM-9, COLO-800, JAR, MDA-MB-134-VI, VMRC-RCZ, GI-1, SNU1, T47D, RPMI-7951, NALM-6, C8166, FTC-133, MC-IXC | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 3 | CHEMBL94657 | PATUPILONE | 10.67 | CHEMBL1075590 | 695 | Sus scrofa, Mus musculus, None, Plasmodium falciparum, Homo sapiens, Rattus norvegicus | 695 | CHEMBL612519, CHEMBL614129, CHEMBL1075484, CHEMBL1075486, CHEMBL614206, CHEMBL2366102, CHEMBL2366199, CHEMBL2366066, CHEMBL614536, CHEMBL2366353, CHEMBL614487, CHEMBL2366227, CHEMBL2366127, CHEMBL614628, CHEMBL614004, CHEMBL2366145, CHEMBL2366252, CHEMBL2366067, CHEMBL1075405, CHEMBL2366089, CHEMBL2366245, CHEMBL2366347, CHEMBL1075464, CHEMBL613503, CHEMBL2366292, CHEMBL614912, CHEMBL613488, CHEMBL1075511, CHEMBL1075426, CHEMBL1075437, CHEMBL2366248, CHEMBL2366148, CHEMBL1075471, CHEMBL614067, CHEMBL2366078, CHEMBL1075568, CHEMBL2366362, CHEMBL1075554, CHEMBL2366183, CHEMBL2366276, CHEMBL614740, CHEMBL2366287, CHEMBL614860, CHEMBL614489, CHEMBL2366202, CHEMBL614901, CHEMBL2366275, CHEMBL1075401, CHEMBL2366303, CHEMBL613835, CHEMBL613977, CHEMBL613870, CHEMBL2366166, CHEMBL612258, CHEMBL613855, CHEMBL1075509, CHEMBL2366195, CHEMBL612517, CHEMBL1075468, CHEMBL2366357, CHEMBL2366323, CHEMBL1075448, CHEMBL614208, CHEMBL614533, CHEMBL614736, CHEMBL614886, CHEMBL1293231, CHEMBL1075397, CHEMBL2366119, CHEMBL614643, CHEMBL614919, CHEMBL2366236, CHEMBL1075602, CHEMBL1075581, CHEMBL614451, CHEMBL1075407, CHEMBL2366360, CHEMBL1075386, CHEMBL2366309, CHEMBL612588, CHEMBL614917, CHEMBL1075485, CHEMBL1075427, CHEMBL2366296, CHEMBL2366188, CHEMBL1075469, CHEMBL2366082, CHEMBL614187, CHEMBL2366075, CHEMBL614279, CHEMBL1075536, CHEMBL2366262, CHEMBL1075494, CHEMBL394, CHEMBL2366217, CHEMBL1075456, CHEMBL2366274, CHEMBL2366144, CHEMBL614099, CHEMBL1075522, CHEMBL614943, CHEMBL2366372, CHEMBL1075488, CHEMBL2366161, CHEMBL2366368, CHEMBL1075477, CHEMBL1075552, CHEMBL614277, CHEMBL3401, CHEMBL1075472, CHEMBL1075413, CHEMBL1075560, CHEMBL2366354, CHEMBL614317, CHEMBL2366200, CHEMBL1075557, CHEMBL1075580, CHEMBL1075523, CHEMBL1075461, CHEMBL2366174, CHEMBL2366291, CHEMBL1075457, CHEMBL614379, CHEMBL614295, CHEMBL1075462, CHEMBL613505, CHEMBL2366176, CHEMBL615010, CHEMBL614075, CHEMBL2366154, CHEMBL614642, CHEMBL2366298, CHEMBL2366327, CHEMBL612250, CHEMBL1075567, CHEMBL1075594, CHEMBL2366118, CHEMBL1075442, CHEMBL1075412, CHEMBL614247, CHEMBL2366213, CHEMBL2366246, CHEMBL2366331, CHEMBL2366101, CHEMBL1075584, CHEMBL1075576, CHEMBL2366191, CHEMBL2366138, CHEMBL2366304, CHEMBL2366141, CHEMBL613508, CHEMBL612569, CHEMBL1075596, CHEMBL2366137, CHEMBL2366173, CHEMBL2366215, CHEMBL614931, CHEMBL614908, CHEMBL614281, CHEMBL1075553, CHEMBL2366175, CHEMBL2366256, CHEMBL2366232, CHEMBL614135, CHEMBL2366356, CHEMBL614610, CHEMBL2366224, CHEMBL1075565, CHEMBL1075531, CHEMBL614509, CHEMBL385, CHEMBL1075453, CHEMBL614645, CHEMBL614567, CHEMBL2366172, CHEMBL1075430, CHEMBL2366072, CHEMBL2366318, CHEMBL2366182, CHEMBL2366238, CHEMBL614145, CHEMBL2366198, CHEMBL2366310, CHEMBL1075482, CHEMBL614387, CHEMBL2366063, CHEMBL2366371, CHEMBL614197, CHEMBL613858, CHEMBL1075587, CHEMBL2366271, CHEMBL614725, CHEMBL2366228, CHEMBL1075530, CHEMBL2366204, CHEMBL1075563, CHEMBL613300, CHEMBL614213, CHEMBL614561, CHEMBL614529, CHEMBL1075532, CHEMBL614514, CHEMBL613984, CHEMBL612542, CHEMBL2366186, CHEMBL1075432, CHEMBL2366061, CHEMBL2366112, CHEMBL1075400, CHEMBL2366322, CHEMBL614286, CHEMBL2366133, CHEMBL2366207, CHEMBL1075454, CHEMBL2366192, CHEMBL614920, CHEMBL614012, CHEMBL2366074, CHEMBL2366264, CHEMBL1075495, CHEMBL1075601, CHEMBL2366279, CHEMBL613531, CHEMBL384, CHEMBL2366258, CHEMBL2366163, CHEMBL2366348, CHEMBL382, CHEMBL614388, CHEMBL2366179, CHEMBL614826, CHEMBL614347, CHEMBL2366239, CHEMBL2366242, CHEMBL2366283, CHEMBL1075533, CHEMBL1075436, CHEMBL1075590, CHEMBL2366160, CHEMBL1075519, CHEMBL1075496, CHEMBL2366284, CHEMBL2366136, CHEMBL2366098, CHEMBL614590, CHEMBL1075415, CHEMBL614913, CHEMBL1075577, CHEMBL614245, CHEMBL395, CHEMBL1075493, CHEMBL614300, CHEMBL2366317, CHEMBL612555, CHEMBL614516, CHEMBL2366130, CHEMBL2366090, CHEMBL1075518, CHEMBL2366358, CHEMBL1075588, CHEMBL2366335, CHEMBL614343, CHEMBL2366311, CHEMBL2366108, CHEMBL1075450, CHEMBL2366218, CHEMBL1075504, CHEMBL2366316, CHEMBL2366297, CHEMBL614805, CHEMBL2366111, CHEMBL1075562, CHEMBL614905, CHEMBL614923, CHEMBL2366208, CHEMBL613998, CHEMBL1075514, CHEMBL1075478, CHEMBL2366272, CHEMBL2366076, CHEMBL613859, CHEMBL1075490, CHEMBL1075516, CHEMBL1075611, CHEMBL614335, CHEMBL390, CHEMBL614144, CHEMBL1075458, CHEMBL1075607, CHEMBL2366219, CHEMBL1075543, CHEMBL2366135, CHEMBL613997, CHEMBL1075409, CHEMBL2366307, CHEMBL2366099, CHEMBL2366263, CHEMBL2366363, CHEMBL1075513, CHEMBL1075414, CHEMBL614584, CHEMBL2366105, CHEMBL612583, CHEMBL2366110, CHEMBL1075500, CHEMBL2366203, CHEMBL613831, CHEMBL1075410, CHEMBL1075479, CHEMBL1075481, CHEMBL1075406, CHEMBL1075467, CHEMBL2366177, CHEMBL2366097, CHEMBL2366359, CHEMBL2366367, CHEMBL612262, CHEMBL2366189, CHEMBL1075545, CHEMBL614997, CHEMBL2366329, CHEMBL614195, CHEMBL1075421, CHEMBL1075570, CHEMBL2366071, CHEMBL614241, CHEMBL1075561, CHEMBL614517, CHEMBL614334, CHEMBL1075393, CHEMBL2366104, CHEMBL2366184, CHEMBL1075428, CHEMBL1075540, CHEMBL2366205, CHEMBL2366147, CHEMBL3879801, CHEMBL614733, CHEMBL2366302, CHEMBL2366229, CHEMBL614051, CHEMBL612799, CHEMBL2366100, CHEMBL2366096, CHEMBL2366243, CHEMBL2366328, CHEMBL614353, CHEMBL1075583, CHEMBL1075534, CHEMBL2366091, CHEMBL612545, CHEMBL2366293, CHEMBL1075396, CHEMBL1075525, CHEMBL1075487, CHEMBL2366320, CHEMBL2366206, CHEMBL2366073, CHEMBL2366261, CHEMBL2366230, CHEMBL614884, CHEMBL2366365, CHEMBL2366257, CHEMBL612796, CHEMBL1075447, CHEMBL2366313, CHEMBL2366351, CHEMBL613102, CHEMBL1075510, CHEMBL1075399, CHEMBL612701, CHEMBL1075573, CHEMBL1075384, CHEMBL2366370, CHEMBL1075598, CHEMBL2366223, CHEMBL614774, CHEMBL614896, CHEMBL612440, CHEMBL1075591, CHEMBL1075455, CHEMBL1075438, CHEMBL614894, CHEMBL2366250, CHEMBL2366294, CHEMBL614140, CHEMBL614066, CHEMBL383, CHEMBL614056, CHEMBL2366132, CHEMBL1075571, CHEMBL2366146, CHEMBL1075395, CHEMBL2366233, CHEMBL1075418, CHEMBL1075541, CHEMBL2366226, CHEMBL1075491, CHEMBL612570, CHEMBL2366341, CHEMBL614107, CHEMBL1075382, CHEMBL2366143, CHEMBL2366241, CHEMBL2366209, CHEMBL612256, CHEMBL614476, CHEMBL1075404, CHEMBL2366301, CHEMBL2366142, CHEMBL2366070, CHEMBL1075466, CHEMBL2366157, CHEMBL2366295, CHEMBL614534, CHEMBL2366337, CHEMBL1075521, CHEMBL614039, CHEMBL2366181, CHEMBL2366120, CHEMBL2366126, CHEMBL2366253, CHEMBL1075465, CHEMBL2366332, CHEMBL2366247, CHEMBL2366222, CHEMBL1075411, CHEMBL2366315, CHEMBL2366159, CHEMBL2366277, CHEMBL2366225, CHEMBL1075475, CHEMBL1075517, CHEMBL614243, CHEMBL2366216, CHEMBL1075425, CHEMBL2366361, CHEMBL2366346, CHEMBL614177, CHEMBL1075431, CHEMBL1075391, CHEMBL2366299, CHEMBL614925, CHEMBL387, CHEMBL614055, CHEMBL613530, CHEMBL2366114, CHEMBL1075586, CHEMBL2366308, CHEMBL614882, CHEMBL2366306, CHEMBL1075439, CHEMBL1075585, CHEMBL2366094, CHEMBL1075537, CHEMBL2366334, CHEMBL1075463, CHEMBL2366201, CHEMBL614535, CHEMBL2366349, CHEMBL614694, CHEMBL614054, CHEMBL2366254, CHEMBL615023, CHEMBL2366319, CHEMBL2366369, CHEMBL614355, CHEMBL1075429, CHEMBL1075499, CHEMBL2366194, CHEMBL1075505, CHEMBL2366131, CHEMBL1075402, CHEMBL2366185, CHEMBL1075416, CHEMBL1075539, CHEMBL2366156, CHEMBL1075592, CHEMBL1075600, CHEMBL1075524, CHEMBL612565, CHEMBL1075483, CHEMBL2366210, CHEMBL2366125, CHEMBL1075444, CHEMBL2366343, CHEMBL2366121, CHEMBL614580, CHEMBL614940, CHEMBL2366281, CHEMBL1075446, CHEMBL1075435, CHEMBL614352, CHEMBL1075575, CHEMBL1075593, CHEMBL2366106, CHEMBL1075555, CHEMBL2366087, CHEMBL2366149, CHEMBL614660, CHEMBL2366273, CHEMBL1075605, CHEMBL2366153, CHEMBL1075610, CHEMBL2366352, CHEMBL2366355, CHEMBL1075574, CHEMBL613868, CHEMBL2366167, CHEMBL614586, CHEMBL2366286, CHEMBL2366081, CHEMBL613854, CHEMBL2366235, CHEMBL1075460, CHEMBL613860, CHEMBL1075422, CHEMBL1075470, CHEMBL614709, CHEMBL2366214, CHEMBL2366084, CHEMBL400, CHEMBL2366170, CHEMBL2366079, CHEMBL614804, CHEMBL614530, CHEMBL614582, CHEMBL2366187, CHEMBL2366326, CHEMBL612566, CHEMBL2366267, CHEMBL614519, CHEMBL614588, CHEMBL2366069, CHEMBL2366251, CHEMBL614587, CHEMBL2366339, CHEMBL1075387, CHEMBL1075579, CHEMBL1075503, CHEMBL2366333, CHEMBL2366190, CHEMBL1075526, CHEMBL2366231, CHEMBL1075606, CHEMBL2366240, CHEMBL2366155, CHEMBL1075535, CHEMBL2366124, CHEMBL1075434, CHEMBL1075398, CHEMBL2366290, CHEMBL613888, CHEMBL614512, CHEMBL2366278, CHEMBL1075564, CHEMBL2366062, CHEMBL614803, CHEMBL614515, CHEMBL612657, CHEMBL1075423, CHEMBL614581, CHEMBL1075544, CHEMBL612815, CHEMBL613509, CHEMBL614354, CHEMBL1075604, CHEMBL1075498, CHEMBL2366123, CHEMBL1075417, CHEMBL1075502, CHEMBL398, CHEMBL364, CHEMBL396, CHEMBL613889, CHEMBL1075558, CHEMBL2366314, CHEMBL2366330, CHEMBL1075515, CHEMBL2366165, CHEMBL2366086, CHEMBL1075383, CHEMBL1075582, CHEMBL612279, CHEMBL2366211, CHEMBL614096, CHEMBL614036, CHEMBL1075433, CHEMBL1075578, CHEMBL614934, CHEMBL1075445, CHEMBL2366312, CHEMBL1075501, CHEMBL2366366, CHEMBL2366280, CHEMBL614949, CHEMBL2146315, CHEMBL2366077, CHEMBL2366221, CHEMBL2366266, CHEMBL2366342, CHEMBL2366116, CHEMBL2366065, CHEMBL614034, CHEMBL1075546, CHEMBL1075566, CHEMBL2366068, CHEMBL1075441, CHEMBL2366092, CHEMBL614454, CHEMBL1075449, CHEMBL614255, CHEMBL614356, CHEMBL612255, CHEMBL1075542, CHEMBL614721, CHEMBL1075538, CHEMBL2366083, CHEMBL614899, CHEMBL1075408, CHEMBL1075595, CHEMBL2366344, CHEMBL2366220, CHEMBL614801, CHEMBL1075392, CHEMBL1075556, CHEMBL612447, CHEMBL2366340, CHEMBL1075489, CHEMBL2366171, CHEMBL2366109, CHEMBL2366305, CHEMBL1075440, CHEMBL614361, CHEMBL615022, CHEMBL1075497, CHEMBL1075547, CHEMBL1075527, CHEMBL2366268, CHEMBL2366178, CHEMBL614879, CHEMBL2366300, CHEMBL2366139, CHEMBL2366115, CHEMBL2366234, CHEMBL1075385, CHEMBL2366152, CHEMBL2366338, CHEMBL614775, CHEMBL614836, CHEMBL612264, CHEMBL1075528, CHEMBL1075459, CHEMBL2366140, CHEMBL2366196, CHEMBL2366373, CHEMBL2366259, CHEMBL612263, CHEMBL1075589, CHEMBL2366193, CHEMBL1075480, CHEMBL2366285, CHEMBL2366169, CHEMBL1075569, CHEMBL1075394, CHEMBL2366265, CHEMBL2366325, CHEMBL1075403, CHEMBL2366093, CHEMBL614916, CHEMBL1075419, CHEMBL2366364, CHEMBL613529, CHEMBL614214, CHEMBL1075612 | AGS, NCI-H1703, MKN-7, HT-1080, NCI-H226, Lu-65, CPC-N, LAN-6, SBC-5, LB2241-RCC, NCI-H1436, TE-1, CaR-1, HuP-T3, BB30-HNC, P30-OHK, SK-MEL-30, C-33-A, RPMI-2650, 8-MG-BA, HPAF-II, EW-7, NCI-H650, DOHH-2, MHH-ES-1, TYK-nu, HT-3, Raji, NCI-H1770, NCI-H82, NCI-H1694, MOLT-16, MS-1, EFO-27, HCC1187, BPH-1, CAL-54, NEC8, Becker, NB13, 8305C, SMMC-7721, CHP-212, GT3TKB, HuCCT-1, MHH-NB-11, MEG-01, A-427, SW756, Plasmodium falciparum, Calu-6, HH, LS-411N, MIA PaCa-2, EVSA-T, MN-60, LB771-HNC, SK-PN-DW, TE-15, IGROV-1, NCCIT, IST-SL2, D-392MG, SW13, NCI-H1651, HTC-C3, EB-3, NCI-H2452, OAW-28, RS4-11, MKN-28, MZ1-PC, SJSA-1, SW780, NCI-H2030, EW-11, NCI-H2342, LN-405, TCC-SUP, NCI-H522, LU-99A, NCI-H727, DU-4475, ES1, DOK, LB1047-RCC, EFE-184, SIG-M5, COLO-824, M059J, NCI-H2087, Unchecked, DBTRG-05MG, NCI-H1299, KMOE-2, GOTO, Nuclear receptor ROR-gamma, COR-L23, MFE-280, NUGC-3, NB1, A498, SU-DHL-1, CAL-85-1, GAMG, CAL-51, UMC-11, NCI-H1734, RCC10RGB, BL-41, TE-8, RT-112, NCI-H810, P12-Ichikawa, TE-9, LXF-289 cell line, IST-MEL1, MFM-223, TE-12, ES7, COLO-829, UACC-62, NCI-H358, SK-NEP-1, WSU-NHL, HCC1569, M14, SW-620, U-118-MG, ESS-1, KB, RPMI-8226, TUR, CAS-1, KOSC-2, CAL-120, CAL-72, ARH-77, RCM-1, HT, Huh-7, SCC-4, KP-4, YT, A 172, HOP-62, JVM-2, SCC-15, C2BBe1, RPMI-6666, BB49-HNC, SNB-75, LB831-BLC, HT-144, LS-513, CP66-MEL, D-263MG, G-361, SK-LMS-1, OPM-2, MCF7, LS-1034, NCI-H1437, LOUCY, NCI-H446, COR-L279, CMK, SK-UT-1, CAL-27, CCRF-CEM, SNU-387, HL-60, NCI-H64, BV-173, KY821, KLE, NCI-H23, MES-SA, NCI-H322M, L-540, Daudi, KP-N-YN, CHL-1, IA-LM, MFH-ino, NCI-H2141, no-10, HuTu80, UO-31, HDLM-2, KU812 cell line, COR-L105, SK-MEL-28, OVCAR-4, NCI-H1838, SW1573, NB12, HCC70, NOS-1, EKVX, TALL-1, PC-3, C32, BEN, KM-H2, EHEB, NCI-H1793, SW626, CAPAN-1, RVH-421, K562, BE-13, UACC-257, NCI-H1650, RPMI 8402, KYSE-270, NMC-G1, MG-63, NCI-H1304, 1A9/ptx-22, T-24, HuO-3N1, DU-145, COLO-320-HSR, MDA-MB-361, A2058, SHP77, BHY, NCI-H187, MDA-MB-175-VII, SNU-C2B, NCI-H460, NCI-H2227, LC-1F, JIYOYE, SNU-449, NCI-H1618, Capan-2, SW837, SW1463, YKG-1, T84, AN3-CA, MDA-MB-231, GAK, KYSE-140, NCI-H720, NTERA-2-cl-D1, GR-ST, C-4-II, SCLC-21H, Sus scrofa, COLO-668, NCI-H596, RERF-LC-MS, MLMA, SK-CO-1, HCT-15, CAL-39, RD, SCC-3, IST-MES1, GMS-10, ChaGo-K-1, NCI-H1155, HT1197, SN12C, DSH1, THP-1, TE-5, NCI-H1963, K052, DK-MG, Ca9-22, A-375, OVCAR-3, Calu-3, MDA-MB-453, NCI-H719, NCI-H1573, ATN-1, NB10, H4, LoVo, MZ7-mel, REH, J-RT3-T3-5, D283 Med, DMS-79, LB2518-MEL, LB373-MEL-D, SK-N-AS, A4-Fuk, MDA-MB-415, COLO-680N, A253 cell line, NCI-H2052, LU-165, KYSE-450, T98G, Caov-3 cell line, NCI-H1755, Calu-1, COLO-741, AU565, LB996-RCC, GI-ME-N, U-87 MG, OS-RC-2, NCI-H2122, LNCaP-Clone-FGC, SNG-M, NB5, SW1417, NCI-H1792, KYSE-510, DMS-53, QIMR-WIL, BT-474, Hs-578T, SUP-T1, NCI-H1882, SK-HEP1, SK-MM-2, SW872, HuP-T4, NOMO-1, KYSE-70 cell line, MFE-296, SK-N-DZ, S-117, MZ2-MEL, SCC-25, NCI-H524, C3A, HEL, Detroit562, NCI-H1355, SAOS-2, HMV-2 cell line, NCI-H2196, LS-123, MDA-MB-468, NCI-H661, IGR-1, HCC1143, A101D, CAL-148, NCI-H1522, HCC1937, HD-MY-Z, SF-126, SF-268, CAKI-1, NCI-H209, SAS, OCI-AML2, SKG-IIIa, MeWo, DG-75, BT-20, KINGS-1, LCLC-97TM1, EB2, COLO-679, HN, IST-SL1, ABC-1, MHH-CALL-2, TGW, SCH, HCC1395, COLO-792, BHT-101, KURAMOCHI, LK-2, SK-N-FI, NCI-H2009, EM-2, BL-70, HCC2218, TE-6, ACN, LB647-SCLC, NCI-H1623, COLO-678, ES3, 8505C, SW982, KB 3-1, PANC-03-27, P31-FUJ, SK-OV-3, SK-MES-1, NON-PROTEIN TARGET, KG-1, HSC-3, Bel-7402, U-251, BFTC-905, CESS, ONS-76, D-502MG, RT-4, KARPAS-422, OE33, RH-1, GP5d, 23132-87, DMS-114, CCF-STTG1, 1A9, ASPC1, CW-2, SBC-1, SF-539, LC4-1, A673, Nuclear receptor subfamily 1 group I member 2, ME-180, ML-2, SNU-475, MEL-HO, SNU-423, U-266, HOS, UACC-812, TGBC1TKB, BFTC-909, DoTc2-4510, KNS-42, TE-10, EGI-1, OVCAR-5, SW1783, KNS-81-FD, KP-N-YS, DJM-1, LU-134-A, NCI-H1693, NCI-H520, RL, NCI-H2171, KU-19-19, NCI-H716, A3-KAW, HCC38, NCI-H2170, TE-11, A2780, HCC 2998, TT, TGBC24TKB, HLE, HOP-92, JVM-3, OMC-1, GCIY, L-428, KARPAS-299, CAMA-1, HCE-T, NCI-H2228, ES8, 5637, HCE-4, BC-3, NCI-H510A, SiHa, SK-MEL-2, COLO 205, NCI-H1563, NCI-H2081, G-402, EFO-21, MEL-JUSO, NCI-H747, SW948, VA-ES-BJ, CGTH-W-1, SK-MEL-24, LP-1, CAL-62, ACHN, HCC2157, CWR22R, EW-16, KGN, ALL-PO, Daoy, NCI-H2405, CHP-126, NCI-H1581, ECC4, KE-37, RKO, COR-L88, HT55, ES6, KS-1, SK-MEL3, CP50-MEL-B, CAL-12T, A704, HT-29, MC-CAR, BC1 cell line, SW48, SNU-16, ES5, HCC1599, EW-18, OE19, SNU-5, SW1710, TK-10, Ca-Ski, NCI-H1648, SW1088, BOKU, MKN-45, CTV-1, JEG-3, U2OS, PSN1, MHH-PREB-1, NCI-H1092, EW-1, ETK-1, LCLC-103H cell line, SNU-398, Panc1005, GB-1, RO82-W-1, KM12, DMS-273, NCI-H345, NCI-H1395, BXPC-3, HC-1, YAPC, SJRH30, BCPAP, NCI-H2126, EC-GI-10, RPMI-8866, MPP-89, HO-1-N-1, PA-1, HCC1419, K5, DB, SW1990, 639-V, HCC1806, SF-295, A204, SH-4, HT-1376, HEC-1, J82, MSTO-211H, DMS-153, HepG2, OCUB-M, COLO-684, NCI-N87, EW-13, A388, NCI-H526, VM-CUB-1, SW684, UACC-893, MV4-11, Pregnane X receptor, AM-38, NY, PFSK-1, DV-90, NB69, KMS-12-PE, LAMA-84, CAL-33, HGC-27, CTB-1, MC116, Ramos-2G6-4C10, 769-P, U-698-M, IPC-298, PC-14, HCT-116, RXF 393, NCI-H2347, UMUC3, RMG-I, PANC-08-13, GDM-1, EW-3, TE-441-T, KYSE-150 cell line, SW 962, 1A9/ptx-10, ST486, SR, IMR-5, 697, NCI-H28, PLC-PRF-5, NCI-H748, ES4, FaDu, MDA-MB-157, DEL, HAL-01, HSC-4, NKM-1, HCC1954, EOL1, KYSE-180, NCI-H838, KALS-1, MMAC-SF, no-11, WM-115, EFM-19, GCT, NCI-H889, NCI-H441, 786-0, HSC-2, OVCAR-8, MOLT-4, LOX IMVI, NB6, MONO-MAC-6, G-401, MRK-nu-1, SK-LU-1, KARPAS-45, NCI-H292, SIMA, CA46, NH-12, 647-V, SW 954, PF-382, KYSE-410, BB65-RCC, D-542MG, LU-139, SNU-C1, NCI-H1993, SCC-9, NCI-H69, KYSE-520 cell line, NCI-H1417, OAW-42, SK-MEL-1, L-363, EW-24, MKN-1, IM-9, COLO-800, JAR, MDA-MB-134-VI, VMRC-RCZ, GI-1, SNU1, T47D, RPMI-7951, NALM-6, C8166, FTC-133, MC-IXC | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 4 | CHEMBL449158 | BRYOSTATIN | 9.36 | CHEMBL2996 | 664 | Homo sapiens, None, Rattus norvegicus | 664 | CHEMBL612519, CHEMBL614129, CHEMBL1075484, CHEMBL1075486, CHEMBL614206, CHEMBL2366102, CHEMBL2366199, CHEMBL2366066, CHEMBL614536, CHEMBL2366353, CHEMBL614487, CHEMBL2366227, CHEMBL2366127, CHEMBL614628, CHEMBL614004, CHEMBL2366145, CHEMBL2366252, CHEMBL2366067, CHEMBL1075405, CHEMBL2366089, CHEMBL2366245, CHEMBL2366347, CHEMBL1075464, CHEMBL613503, CHEMBL2366292, CHEMBL614912, CHEMBL1075511, CHEMBL1075426, CHEMBL1075437, CHEMBL2366248, CHEMBL2366148, CHEMBL614069, CHEMBL1075471, CHEMBL614067, CHEMBL2366078, CHEMBL1075568, CHEMBL2366362, CHEMBL1075554, CHEMBL2366183, CHEMBL2366276, CHEMBL614740, CHEMBL2366287, CHEMBL614860, CHEMBL614489, CHEMBL2366202, CHEMBL614901, CHEMBL2366275, CHEMBL1075401, CHEMBL2366303, CHEMBL613835, CHEMBL613977, CHEMBL613870, CHEMBL2366166, CHEMBL612258, CHEMBL613855, CHEMBL1075509, CHEMBL2366195, CHEMBL612517, CHEMBL1075468, CHEMBL2366357, CHEMBL2366323, CHEMBL1075448, CHEMBL614208, CHEMBL614533, CHEMBL614736, CHEMBL614886, CHEMBL1075397, CHEMBL2366119, CHEMBL614643, CHEMBL614919, CHEMBL2366236, CHEMBL1075602, CHEMBL1075581, CHEMBL614451, CHEMBL1075407, CHEMBL2366360, CHEMBL1075386, CHEMBL2366309, CHEMBL612588, CHEMBL614917, CHEMBL1075485, CHEMBL1075427, CHEMBL2366296, CHEMBL2366188, CHEMBL1075469, CHEMBL2366082, CHEMBL614187, CHEMBL2366075, CHEMBL1075536, CHEMBL2366262, CHEMBL1075494, CHEMBL394, CHEMBL2366217, CHEMBL1075456, CHEMBL2366274, CHEMBL2366144, CHEMBL614099, CHEMBL1075522, CHEMBL614943, CHEMBL2366372, CHEMBL1075488, CHEMBL2366161, CHEMBL2366368, CHEMBL1075477, CHEMBL1075552, CHEMBL614277, CHEMBL1075472, CHEMBL1075413, CHEMBL1075560, CHEMBL2366354, CHEMBL614317, CHEMBL2366200, CHEMBL1075557, CHEMBL1075580, CHEMBL1075523, CHEMBL1075461, CHEMBL2366174, CHEMBL2366291, CHEMBL1075457, CHEMBL614379, CHEMBL614295, CHEMBL1075462, CHEMBL613505, CHEMBL2366176, CHEMBL615010, CHEMBL2366154, CHEMBL614642, CHEMBL2366298, CHEMBL2366327, CHEMBL612250, CHEMBL1075567, CHEMBL1075594, CHEMBL2366118, CHEMBL1075442, CHEMBL1075412, CHEMBL614247, CHEMBL2366213, CHEMBL2366246, CHEMBL2366331, CHEMBL2366101, CHEMBL1075584, CHEMBL1075576, CHEMBL2366191, CHEMBL2366138, CHEMBL2366304, CHEMBL2366141, CHEMBL613508, CHEMBL612569, CHEMBL1075596, CHEMBL2366137, CHEMBL2366173, CHEMBL2366215, CHEMBL614931, CHEMBL614908, CHEMBL614281, CHEMBL1075553, CHEMBL2366175, CHEMBL2366256, CHEMBL2366232, CHEMBL614135, CHEMBL2366356, CHEMBL614610, CHEMBL2366224, CHEMBL1075565, CHEMBL1075531, CHEMBL385, CHEMBL1075453, CHEMBL614645, CHEMBL614567, CHEMBL2366172, CHEMBL1075430, CHEMBL2366072, CHEMBL2366318, CHEMBL2366182, CHEMBL2366238, CHEMBL614145, CHEMBL2366198, CHEMBL2366310, CHEMBL1075482, CHEMBL614387, CHEMBL2366063, CHEMBL2366371, CHEMBL614197, CHEMBL1075587, CHEMBL2366271, CHEMBL614725, CHEMBL2366228, CHEMBL1075530, CHEMBL2366204, CHEMBL1075563, CHEMBL613300, CHEMBL614213, CHEMBL614561, CHEMBL614529, CHEMBL1075532, CHEMBL614514, CHEMBL613984, CHEMBL612542, CHEMBL2366186, CHEMBL1075432, CHEMBL2366061, CHEMBL2366112, CHEMBL1075400, CHEMBL2366322, CHEMBL614286, CHEMBL2366133, CHEMBL2366207, CHEMBL1075454, CHEMBL2366192, CHEMBL614920, CHEMBL614012, CHEMBL2366074, CHEMBL2366264, CHEMBL1075495, CHEMBL1075601, CHEMBL2366279, CHEMBL613531, CHEMBL384, CHEMBL2366258, CHEMBL2366163, CHEMBL2366348, CHEMBL382, CHEMBL614388, CHEMBL2366179, CHEMBL614826, CHEMBL614347, CHEMBL2366239, CHEMBL2366242, CHEMBL2366283, CHEMBL1075533, CHEMBL1075436, CHEMBL1075590, CHEMBL2366160, CHEMBL1075519, CHEMBL1075496, CHEMBL2366284, CHEMBL2366136, CHEMBL2366098, CHEMBL1075415, CHEMBL614913, CHEMBL1075577, CHEMBL614245, CHEMBL1075493, CHEMBL614300, CHEMBL2366317, CHEMBL612555, CHEMBL614516, CHEMBL2366130, CHEMBL2366090, CHEMBL1075518, CHEMBL2366358, CHEMBL1075588, CHEMBL2366335, CHEMBL614343, CHEMBL2366311, CHEMBL2366108, CHEMBL1075450, CHEMBL2366218, CHEMBL1075504, CHEMBL2366316, CHEMBL2366297, CHEMBL614805, CHEMBL2366111, CHEMBL1075562, CHEMBL614905, CHEMBL614923, CHEMBL2366208, CHEMBL613998, CHEMBL1075514, CHEMBL1075478, CHEMBL2366272, CHEMBL2366076, CHEMBL613859, CHEMBL1075490, CHEMBL1075516, CHEMBL1075611, CHEMBL614335, CHEMBL390, CHEMBL614144, CHEMBL1075458, CHEMBL1075607, CHEMBL2366219, CHEMBL1075543, CHEMBL2366135, CHEMBL613997, CHEMBL1075409, CHEMBL2366307, CHEMBL2366099, CHEMBL2366263, CHEMBL2366363, CHEMBL1075513, CHEMBL1075414, CHEMBL614584, CHEMBL2366105, CHEMBL612583, CHEMBL2366110, CHEMBL1075500, CHEMBL2366203, CHEMBL1075410, CHEMBL1075479, CHEMBL1075481, CHEMBL1075406, CHEMBL1075467, CHEMBL2366177, CHEMBL2366097, CHEMBL2366359, CHEMBL2366367, CHEMBL612262, CHEMBL2366189, CHEMBL1075545, CHEMBL614997, CHEMBL2366329, CHEMBL614195, CHEMBL1075421, CHEMBL1075570, CHEMBL2366071, CHEMBL614241, CHEMBL1075561, CHEMBL614517, CHEMBL614334, CHEMBL1075393, CHEMBL2366104, CHEMBL2366184, CHEMBL1075428, CHEMBL1075540, CHEMBL2366205, CHEMBL2366147, CHEMBL614733, CHEMBL2366302, CHEMBL2366229, CHEMBL614051, CHEMBL612799, CHEMBL2366100, CHEMBL2366096, CHEMBL2366243, CHEMBL2366328, CHEMBL614353, CHEMBL1075583, CHEMBL1075534, CHEMBL2366091, CHEMBL612545, CHEMBL2366293, CHEMBL1075396, CHEMBL1075525, CHEMBL1075487, CHEMBL2366320, CHEMBL2366206, CHEMBL2366073, CHEMBL2366261, CHEMBL2366230, CHEMBL614884, CHEMBL2366365, CHEMBL2366257, CHEMBL612796, CHEMBL1075447, CHEMBL2366313, CHEMBL2366351, CHEMBL613102, CHEMBL1075510, CHEMBL1075399, CHEMBL612701, CHEMBL1075573, CHEMBL1075384, CHEMBL2366370, CHEMBL1075598, CHEMBL2366223, CHEMBL614774, CHEMBL614896, CHEMBL612440, CHEMBL1075591, CHEMBL1075455, CHEMBL1075438, CHEMBL614894, CHEMBL2366250, CHEMBL2366294, CHEMBL614140, CHEMBL614066, CHEMBL383, CHEMBL614056, CHEMBL2366132, CHEMBL1075571, CHEMBL2366146, CHEMBL1075395, CHEMBL2366233, CHEMBL1075418, CHEMBL1075541, CHEMBL2366226, CHEMBL1075491, CHEMBL612570, CHEMBL2366341, CHEMBL614107, CHEMBL1075382, CHEMBL2366143, CHEMBL2366241, CHEMBL2366209, CHEMBL612256, CHEMBL614476, CHEMBL1075404, CHEMBL2366301, CHEMBL2366142, CHEMBL2366070, CHEMBL1075466, CHEMBL2366157, CHEMBL2366295, CHEMBL614534, CHEMBL2366337, CHEMBL1075521, CHEMBL2366120, CHEMBL2366181, CHEMBL614039, CHEMBL2366126, CHEMBL2366253, CHEMBL1075465, CHEMBL2366332, CHEMBL2366247, CHEMBL2366222, CHEMBL1075411, CHEMBL2366315, CHEMBL2366159, CHEMBL2366277, CHEMBL2366225, CHEMBL1075475, CHEMBL1075517, CHEMBL614243, CHEMBL2366216, CHEMBL1075425, CHEMBL2366361, CHEMBL2366346, CHEMBL614177, CHEMBL1075431, CHEMBL1075391, CHEMBL2366299, CHEMBL614925, CHEMBL387, CHEMBL614055, CHEMBL613530, CHEMBL2366114, CHEMBL1075586, CHEMBL2366308, CHEMBL614882, CHEMBL2366306, CHEMBL1075439, CHEMBL1075585, CHEMBL2366094, CHEMBL1075537, CHEMBL2366334, CHEMBL1075463, CHEMBL2366201, CHEMBL614535, CHEMBL2366349, CHEMBL299, CHEMBL614694, CHEMBL614054, CHEMBL2366254, CHEMBL615023, CHEMBL2366319, CHEMBL2366369, CHEMBL614355, CHEMBL1075429, CHEMBL1075499, CHEMBL2366194, CHEMBL1075505, CHEMBL2366131, CHEMBL1075402, CHEMBL2366185, CHEMBL1075416, CHEMBL1075539, CHEMBL2366156, CHEMBL1075592, CHEMBL1075600, CHEMBL1075524, CHEMBL612565, CHEMBL1075483, CHEMBL2366210, CHEMBL2366125, CHEMBL1075444, CHEMBL2366343, CHEMBL2366121, CHEMBL614580, CHEMBL614940, CHEMBL2366281, CHEMBL1075446, CHEMBL1075435, CHEMBL614352, CHEMBL1075575, CHEMBL1075593, CHEMBL2366106, CHEMBL1075555, CHEMBL2996, CHEMBL2366087, CHEMBL2366149, CHEMBL614660, CHEMBL2366273, CHEMBL1075605, CHEMBL2366153, CHEMBL1075610, CHEMBL2366352, CHEMBL2366355, CHEMBL1075574, CHEMBL613868, CHEMBL2366167, CHEMBL614586, CHEMBL2366286, CHEMBL2366081, CHEMBL613854, CHEMBL2366235, CHEMBL1075460, CHEMBL613860, CHEMBL1075422, CHEMBL1075470, CHEMBL614709, CHEMBL2366214, CHEMBL2366084, CHEMBL400, CHEMBL2366170, CHEMBL2366079, CHEMBL614804, CHEMBL614530, CHEMBL614582, CHEMBL2366187, CHEMBL2366326, CHEMBL612566, CHEMBL2366267, CHEMBL614519, CHEMBL614588, CHEMBL2366069, CHEMBL2366251, CHEMBL614587, CHEMBL2366339, CHEMBL1075387, CHEMBL1075579, CHEMBL1075503, CHEMBL2366333, CHEMBL2366190, CHEMBL1075526, CHEMBL2366231, CHEMBL1075606, CHEMBL2366240, CHEMBL2366155, CHEMBL1075535, CHEMBL2366124, CHEMBL1075434, CHEMBL1075398, CHEMBL2366290, CHEMBL613888, CHEMBL614512, CHEMBL2366278, CHEMBL1075564, CHEMBL2366062, CHEMBL614803, CHEMBL614515, CHEMBL612657, CHEMBL1075423, CHEMBL614581, CHEMBL1075544, CHEMBL612815, CHEMBL613509, CHEMBL614354, CHEMBL1075604, CHEMBL1075498, CHEMBL2366123, CHEMBL1075417, CHEMBL1075502, CHEMBL396, CHEMBL613889, CHEMBL1075558, CHEMBL2366314, CHEMBL2366330, CHEMBL1075515, CHEMBL2366165, CHEMBL2366086, CHEMBL1075383, CHEMBL1075582, CHEMBL612279, CHEMBL2366211, CHEMBL614096, CHEMBL614036, CHEMBL1075433, CHEMBL1075578, CHEMBL614934, CHEMBL1075445, CHEMBL2366312, CHEMBL1075501, CHEMBL2366366, CHEMBL2366280, CHEMBL614949, CHEMBL2366077, CHEMBL2366221, CHEMBL2366266, CHEMBL2366342, CHEMBL2366116, CHEMBL2366065, CHEMBL614034, CHEMBL1075546, CHEMBL1075566, CHEMBL1075441, CHEMBL2366068, CHEMBL2366092, CHEMBL1075449, CHEMBL614255, CHEMBL614356, CHEMBL612255, CHEMBL1075542, CHEMBL614721, CHEMBL1075538, CHEMBL2366083, CHEMBL614899, CHEMBL1075408, CHEMBL1075595, CHEMBL2366344, CHEMBL2366220, CHEMBL614801, CHEMBL1075392, CHEMBL1075556, CHEMBL612447, CHEMBL2366340, CHEMBL1075489, CHEMBL2366171, CHEMBL2366109, CHEMBL2366305, CHEMBL1075440, CHEMBL614361, CHEMBL615022, CHEMBL1075497, CHEMBL1075547, CHEMBL1075527, CHEMBL2366268, CHEMBL2366178, CHEMBL614879, CHEMBL2366300, CHEMBL2366139, CHEMBL2366115, CHEMBL2366234, CHEMBL1075385, CHEMBL2366152, CHEMBL2366338, CHEMBL2366260, CHEMBL614775, CHEMBL614836, CHEMBL612264, CHEMBL1075528, CHEMBL1075459, CHEMBL2366140, CHEMBL2366196, CHEMBL2366373, CHEMBL2366259, CHEMBL612263, CHEMBL1075589, CHEMBL2366193, CHEMBL1075480, CHEMBL2366285, CHEMBL2366169, CHEMBL1075569, CHEMBL1075394, CHEMBL2366265, CHEMBL2366325, CHEMBL1075403, CHEMBL2366093, CHEMBL614916, CHEMBL1075419, CHEMBL2366364, CHEMBL613529, CHEMBL614214, CHEMBL1075612 | AGS, NCI-H1703, MKN-7, HT-1080, NCI-H226, Lu-65, CPC-N, LAN-6, SBC-5, LB2241-RCC, NCI-H1436, TE-1, CaR-1, HuP-T3, BB30-HNC, P30-OHK, SK-MEL-30, C-33-A, RPMI-2650, 8-MG-BA, HPAF-II, EW-7, NCI-H650, DOHH-2, MHH-ES-1, TYK-nu, HT-3, Raji, NCI-H1770, NCI-H82, NCI-H1694, MOLT-16, MS-1, EFO-27, HCC1187, BPH-1, CAL-54, NEC8, Becker, NB13, 8305C, CHP-212, GT3TKB, HuCCT-1, MHH-NB-11, MEG-01, A-427, SW756, Calu-6, HH, LS-411N, MIA PaCa-2, EVSA-T, MN-60, LB771-HNC, SK-PN-DW, TE-15, IGROV-1, NCCIT, IST-SL2, D-392MG, SW13, NCI-H1651, HTC-C3, EB-3, NCI-H2452, OAW-28, RS4-11, MKN-28, MZ1-PC, SJSA-1, SW780, NCI-H2030, EW-11, NCI-H2342, LN-405, TCC-SUP, NCI-H522, LU-99A, NCI-H727, DU-4475, ES1, DOK, LB1047-RCC, EFE-184, SIG-M5, COLO-824, M059J, NCI-H2087, Unchecked, DBTRG-05MG, NCI-H1299, KMOE-2, GOTO, COR-L23, MFE-280, NUGC-3, NB1, A498, SU-DHL-1, CAL-85-1, GAMG, CAL-51, UMC-11, NCI-H1734, RCC10RGB, BL-41, TE-8, RT-112, NCI-H810, P12-Ichikawa, TE-9, LXF-289 cell line, IST-MEL1, MFM-223, TE-12, ES7, COLO-829, UACC-62, NCI-H358, SK-NEP-1, WSU-NHL, HCC1569, M14, SW-620, U-118-MG, ESS-1, RPMI-8226, KOSC-2, TUR, CAS-1, CAL-120, CAL-72, ARH-77, RCM-1, HT, Huh-7, SCC-4, KP-4, YT, A 172, HOP-62, JVM-2, SCC-15, C2BBe1, RPMI-6666, BB49-HNC, SNB-75, LB831-BLC, HT-144, LS-513, CP66-MEL, D-263MG, G-361, SK-LMS-1, OPM-2, MCF7, LS-1034, NCI-H1437, LOUCY, NCI-H446, COR-L279, CMK, SK-UT-1, CAL-27, CCRF-CEM, NCI-H64, HL-60, SNU-387, BV-173, KY821, KLE, NCI-H23, MES-SA, NCI-H322M, L-540, Daudi, KP-N-YN, CHL-1, IA-LM, MFH-ino, NCI-H2141, no-10, HuTu80, UO-31, HDLM-2, KU812 cell line, COR-L105, SK-MEL-28, OVCAR-4, NCI-H1838, SW1573, NB12, HCC70, NOS-1, EKVX, TALL-1, PC-3, C32, BEN, KM-H2, EHEB, NCI-H1793, SW626, CAPAN-1, RVH-421, K562, BE-13, UACC-257, NCI-H1650, RPMI 8402, KYSE-270, NMC-G1, MG-63, NCI-H1304, T-24, HuO-3N1, DU-145, COLO-320-HSR, MDA-MB-361, A2058, SHP77, A-431, BHY, NCI-H187, MDA-MB-175-VII, SNU-C2B, NCI-H460, NCI-H2227, LC-1F, JIYOYE, SNU-449, NCI-H1618, Capan-2, SW837, SW1463, YKG-1, T84, AN3-CA, MDA-MB-231, GAK, KYSE-140, NCI-H720, NTERA-2-cl-D1, GR-ST, C-4-II, Protein kinase C alpha, SCLC-21H, COLO-668, NCI-H596, RERF-LC-MS, MLMA, SK-CO-1, HCT-15, CAL-39, RD, SCC-3, IST-MES1, GMS-10, ChaGo-K-1, NCI-H1155, HT1197, SN12C, DSH1, THP-1, TE-5, NCI-H1963, K052, DK-MG, Ca9-22, A-375, OVCAR-3, Calu-3, MDA-MB-453, NCI-H719, NCI-H1573, ATN-1, NB10, H4, LoVo, MZ7-mel, REH, J-RT3-T3-5, D283 Med, DMS-79, LB2518-MEL, LB373-MEL-D, SK-N-AS, A4-Fuk, MDA-MB-415, COLO-680N, A253 cell line, NCI-H2052, LU-165, KYSE-450, T98G, Caov-3 cell line, NCI-H1755, Calu-1, COLO-741, AU565, LB996-RCC, GI-ME-N, U-87 MG, OS-RC-2, NCI-H2122, LNCaP-Clone-FGC, SNG-M, NB5, SW1417, NCI-H1792, KYSE-510, DMS-53, QIMR-WIL, BT-474, Hs-578T, SUP-T1, NCI-H1882, SK-HEP1, SK-MM-2, SW872, HuP-T4, NOMO-1, KYSE-70 cell line, MFE-296, SK-N-DZ, S-117, MZ2-MEL, SCC-25, NCI-H524, C3A, HEL, Detroit562, NCI-H1355, SAOS-2, HMV-2 cell line, NCI-H2196, LS-123, MDA-MB-468, NCI-H661, IGR-1, HCC1143, A101D, CAL-148, NCI-H1522, HCC1937, HD-MY-Z, SF-126, SF-268, CAKI-1, NCI-H209, SAS, OCI-AML2, SKG-IIIa, MeWo, DG-75, BT-20, KINGS-1, LCLC-97TM1, EB2, COLO-679, HN, IST-SL1, ABC-1, MHH-CALL-2, TGW, SCH, HCC1395, COLO-792, BHT-101, KURAMOCHI, LK-2, SK-N-FI, NCI-H2009, EM-2, BL-70, HCC2218, TE-6, ACN, LB647-SCLC, NCI-H1623, COLO-678, ES3, 8505C, SW982, PANC-03-27, P31-FUJ, SK-OV-3, SK-MES-1, KG-1, HSC-3, U-251, BFTC-905, CESS, ONS-76, D-502MG, RT-4, KARPAS-422, OE33, RH-1, GP5d, 23132-87, DMS-114, CCF-STTG1, ASPC1, CW-2, SBC-1, SF-539, LC4-1, A673, ME-180, ML-2, SNU-475, MEL-HO, U-266, HOS, SNU-423, UACC-812, TGBC1TKB, BFTC-909, DoTc2-4510, KNS-42, TE-10, EGI-1, OVCAR-5, SW1783, KNS-81-FD, KP-N-YS, DJM-1, LU-134-A, NCI-H1693, NCI-H520, RL, NCI-H2171, KU-19-19, NCI-H716, A3-KAW, HCC38, NCI-H2170, TE-11, A2780, HCC 2998, TT, TGBC24TKB, HLE, HOP-92, JVM-3, OMC-1, GCIY, L-428, KARPAS-299, CAMA-1, HCE-T, NCI-H2228, ES8, 5637, HCE-4, BC-3, NCI-H510A, SiHa, SK-MEL-2, COLO 205, NCI-H1563, NCI-H2081, G-402, EFO-21, MEL-JUSO, NCI-H747, SW948, VA-ES-BJ, CGTH-W-1, SK-MEL-24, LP-1, CAL-62, ACHN, HCC2157, CWR22R, EW-16, KGN, ALL-PO, Daoy, NCI-H2405, CHP-126, NCI-H1581, ECC4, KE-37, RKO, COR-L88, HT55, ES6, KS-1, SK-MEL3, CP50-MEL-B, CAL-12T, A704, HT-29, MC-CAR, BC1 cell line, SW48, SNU-16, ES5, HCC1599, EW-18, OE19, SNU-5, SW1710, TK-10, Ca-Ski, NCI-H1648, SW1088, BOKU, MKN-45, CTV-1, JEG-3, U2OS, PSN1, MHH-PREB-1, NCI-H1092, EW-1, ETK-1, LCLC-103H cell line, Panc1005, GB-1, RO82-W-1, KM12, DMS-273, NCI-H345, NCI-H1395, BXPC-3, HC-1, YAPC, SJRH30, BCPAP, NCI-H2126, EC-GI-10, RPMI-8866, MPP-89, HO-1-N-1, PA-1, HCC1419, K5, DB, SW1990, 639-V, HCC1806, SF-295, A204, SH-4, HT-1376, HEC-1, Protein kinase C delta, J82, MSTO-211H, DMS-153, OCUB-M, COLO-684, NCI-N87, EW-13, A388, NCI-H526, VM-CUB-1, SW684, UACC-893, MV4-11, AM-38, NY, PFSK-1, DV-90, NB69, KMS-12-PE, LAMA-84, CAL-33, HGC-27, CTB-1, MC116, Ramos-2G6-4C10, 769-P, U-698-M, IPC-298, PC-14, HCT-116, RXF 393, NCI-H2347, UMUC3, RMG-I, PANC-08-13, GDM-1, EW-3, TE-441-T, KYSE-150 cell line, SW 962, ST486, SR, IMR-5, 697, NCI-H28, PLC-PRF-5, NCI-H748, ES4, FaDu, MDA-MB-157, DEL, HAL-01, HSC-4, NKM-1, LC-2-ad, HCC1954, EOL1, KYSE-180, NCI-H838, KALS-1, MMAC-SF, no-11, WM-115, EFM-19, GCT, NCI-H889, NCI-H441, 786-0, HSC-2, OVCAR-8, MOLT-4, LOX IMVI, NB6, MONO-MAC-6, G-401, MRK-nu-1, SK-LU-1, KARPAS-45, NCI-H292, SIMA, CA46, NH-12, 647-V, SW 954, PF-382, KYSE-410, BB65-RCC, D-542MG, LU-139, SNU-C1, NCI-H1993, SCC-9, NCI-H69, KYSE-520 cell line, NCI-H1417, OAW-42, SK-MEL-1, L-363, EW-24, MKN-1, IM-9, COLO-800, JAR, MDA-MB-134-VI, VMRC-RCZ, GI-1, SNU1, T47D, RPMI-7951, NALM-6, C8166, FTC-133, MC-IXC | CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3 |
| 5 | CHEMBL1554 | DACTINOMYCIN | 10.1 | CHEMBL614533 | 177 | Giardia intestinalis, Trypanosoma cruzi, Equus caballus, Bos taurus, Mus musculus, None, Plasmodium falciparum, Chlorocebus aethiops, Homo sapiens | 177 | CHEMBL388, CHEMBL614151, CHEMBL3577, CHEMBL5514, CHEMBL614628, CHEMBL614004, CHEMBL615023, CHEMBL613508, CHEMBL399, CHEMBL4261, CHEMBL614923, CHEMBL614533, CHEMBL612545, CHEMBL391, CHEMBL1293232, CHEMBL3563, CHEMBL1293231, CHEMBL2903, CHEMBL614919, CHEMBL4830, CHEMBL395, CHEMBL614542, CHEMBL372, CHEMBL392, CHEMBL3468, CHEMBL612558, CHEMBL1293254, CHEMBL3663, CHEMBL614177, CHEMBL1293224, CHEMBL398, CHEMBL1293236, CHEMBL364, CHEMBL612810, CHEMBL387, CHEMBL396, CHEMBL384, CHEMBL1293237, CHEMBL4801, CHEMBL612565, CHEMBL4159, CHEMBL382, CHEMBL614735, CHEMBL345, CHEMBL614519, CHEMBL3879801, CHEMBL386, CHEMBL5122, CHEMBL340, CHEMBL1293234, CHEMBL612514, CHEMBL389, CHEMBL614036, CHEMBL1293299, CHEMBL614696, CHEMBL613977, CHEMBL397 | HT-29, CCRF-CEM, WIL2-NS, Unchecked, Caspase-7, 5637, HeLa, MOLT-4, Plasmodium falciparum, KB, Nuclear receptor ROR-gamma, Caspase-1, HEp-2, DU-145, HepG2, U2OS, Lymphoblastoid cells, CRL-7065 cell line, Hypoxia-inducible factor 1 alpha, ACHN, Discoidin domain-containing receptor 2, Cruzipain, Endoplasmic reticulum-associated amyloid beta-peptide-binding protein, Putative fructose-1,6-bisphosphate aldolase, MT4, Calf thymus DNA, SK-MEL-28, Histone-lysine N-methyltransferase MLL, ATP-dependent DNA helicase Q1, Cytochrome P450 3A4, SK-MES-1, P388, NCI-H460, CCRF-SB, A549, NON-PROTEIN TARGET, Raji, Arachidonate 15-lipoxygenase, SF-268, Jurkat, A2780, Ferritin light chain, G-361, Microtubule-associated protein tau, Huntingtin, MCF7, C8166, L1210, Vero, ADMET, Growth factor receptor-bound protein 2, Nucleic Acid, Homo sapiens, Survival motor neuron protein, Bloom syndrome protein, Aldehyde dehydrogenase 1A1 | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 6 | CHEMBL529 | AZITHROMYCIN | 8.59 | CHEMBL3301413 | 70 | None, Plasmodium falciparum, Escherichia coli, Streptococcus pneumoniae, Naegleria fowleri, Homo sapiens, Streptococcus, Toxoplasma gondii | 70 | CHEMBL347, CHEMBL612313, CHEMBL354, CHEMBL3301413, CHEMBL612888, CHEMBL1293235, CHEMBL340, CHEMBL364, CHEMBL612545, CHEMBL1963 | Streptococcus, Unchecked, Cytochrome P450 3A4, Thyroid stimulating hormone receptor, Plasmodium falciparum, Escherichia coli, Streptococcus pneumoniae, Naegleria fowleri, Prelamin-A/C, Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 7 | CHEMBL599872 | VANIPREVIR | 10.3 | CHEMBL612545,CHEMBL612545,CHEMBL3559639 | 55 | Hepatitis C virus, Homo sapiens, None | 55 | CHEMBL379, CHEMBL612545, CHEMBL3559639, CHEMBL3879801, CHEMBL2954 | Hepatitis C virus, Unchecked, Cathepsin S, Nonstructural protein NS3-4A, NON-PROTEIN TARGET | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 8 | CHEMBL532 | ERYTHROMYCIN | 7.96 | CHEMBL612545 | 54 | Oryctolagus cuniculus, Staphylococcus aureus, Raoultella planticola, Bacillus subtilis, Mus musculus, Micrococcus luteus, None, Escherichia coli, Plasmodium falciparum, Streptococcus pneumoniae, Homo sapiens, Escherichia coli K-12, Toxoplasma gondii | 54 | CHEMBL240, CHEMBL2573, CHEMBL614421, CHEMBL347, CHEMBL5306, CHEMBL352, CHEMBL359, CHEMBL4878, CHEMBL354, CHEMBL3879801, CHEMBL612888, CHEMBL2203, CHEMBL340, CHEMBL4302, CHEMBL374, CHEMBL613271, CHEMBL364, CHEMBL3253, CHEMBL2026, CHEMBL612545 | Oryctolagus cuniculus, Serum albumin, P-glycoprotein 3, Staphylococcus aureus, HERG, Cytochrome P450 3A4, Unchecked, Raoultella planticola, Beta-lactamase AmpC, Cytochrome P450 1B1, Bacillus subtilis, P-glycoprotein 1, NON-PROTEIN TARGET, Escherichia coli, Plasmodium falciparum, Micrococcus luteus, Streptococcus pneumoniae, Motilin receptor, Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 9 | CHEMBL532 | ERYTHROMYCIN | 7.96 | CHEMBL612545 | 54 | Oryctolagus cuniculus, Staphylococcus aureus, Raoultella planticola, Bacillus subtilis, Mus musculus, Micrococcus luteus, None, Escherichia coli, Plasmodium falciparum, Streptococcus pneumoniae, Homo sapiens, Escherichia coli K-12, Toxoplasma gondii | 54 | CHEMBL240, CHEMBL2573, CHEMBL614421, CHEMBL347, CHEMBL5306, CHEMBL352, CHEMBL359, CHEMBL4878, CHEMBL354, CHEMBL3879801, CHEMBL612888, CHEMBL2203, CHEMBL340, CHEMBL4302, CHEMBL374, CHEMBL613271, CHEMBL364, CHEMBL3253, CHEMBL2026, CHEMBL612545 | Oryctolagus cuniculus, Serum albumin, P-glycoprotein 3, Staphylococcus aureus, HERG, Cytochrome P450 3A4, Unchecked, Raoultella planticola, Beta-lactamase AmpC, Cytochrome P450 1B1, Bacillus subtilis, P-glycoprotein 1, NON-PROTEIN TARGET, Escherichia coli, Plasmodium falciparum, Micrococcus luteus, Streptococcus pneumoniae, Motilin receptor, Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 10 | CHEMBL532 | ERYTHROMYCIN | 7.96 | CHEMBL612545 | 54 | Oryctolagus cuniculus, Staphylococcus aureus, Raoultella planticola, Bacillus subtilis, Mus musculus, Micrococcus luteus, None, Escherichia coli, Plasmodium falciparum, Streptococcus pneumoniae, Homo sapiens, Escherichia coli K-12, Toxoplasma gondii | 54 | CHEMBL240, CHEMBL2573, CHEMBL614421, CHEMBL347, CHEMBL5306, CHEMBL352, CHEMBL359, CHEMBL4878, CHEMBL354, CHEMBL3879801, CHEMBL612888, CHEMBL2203, CHEMBL340, CHEMBL4302, CHEMBL374, CHEMBL613271, CHEMBL364, CHEMBL3253, CHEMBL2026, CHEMBL612545 | Oryctolagus cuniculus, Serum albumin, P-glycoprotein 3, Staphylococcus aureus, HERG, Cytochrome P450 3A4, Unchecked, Raoultella planticola, Beta-lactamase AmpC, Cytochrome P450 1B1, Bacillus subtilis, P-glycoprotein 1, NON-PROTEIN TARGET, Escherichia coli, Plasmodium falciparum, Micrococcus luteus, Streptococcus pneumoniae, Motilin receptor, Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 11 | CHEMBL532 | ERYTHROMYCIN | 7.96 | CHEMBL612545 | 54 | Oryctolagus cuniculus, Staphylococcus aureus, Raoultella planticola, Bacillus subtilis, Mus musculus, Micrococcus luteus, None, Escherichia coli, Plasmodium falciparum, Streptococcus pneumoniae, Homo sapiens, Escherichia coli K-12, Toxoplasma gondii | 54 | CHEMBL240, CHEMBL2573, CHEMBL614421, CHEMBL347, CHEMBL5306, CHEMBL352, CHEMBL359, CHEMBL4878, CHEMBL354, CHEMBL3879801, CHEMBL612888, CHEMBL2203, CHEMBL340, CHEMBL4302, CHEMBL374, CHEMBL613271, CHEMBL364, CHEMBL3253, CHEMBL2026, CHEMBL612545 | Oryctolagus cuniculus, Serum albumin, P-glycoprotein 3, Staphylococcus aureus, HERG, Cytochrome P450 3A4, Unchecked, Raoultella planticola, Beta-lactamase AmpC, Cytochrome P450 1B1, Bacillus subtilis, P-glycoprotein 1, NON-PROTEIN TARGET, Escherichia coli, Plasmodium falciparum, Micrococcus luteus, Streptococcus pneumoniae, Motilin receptor, Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 12 | CHEMBL532 | ERYTHROMYCIN | 7.96 | CHEMBL612545 | 54 | Oryctolagus cuniculus, Staphylococcus aureus, Raoultella planticola, Bacillus subtilis, Mus musculus, Micrococcus luteus, None, Escherichia coli, Plasmodium falciparum, Streptococcus pneumoniae, Homo sapiens, Escherichia coli K-12, Toxoplasma gondii | 54 | CHEMBL240, CHEMBL2573, CHEMBL614421, CHEMBL347, CHEMBL5306, CHEMBL352, CHEMBL359, CHEMBL4878, CHEMBL354, CHEMBL3879801, CHEMBL612888, CHEMBL2203, CHEMBL340, CHEMBL4302, CHEMBL374, CHEMBL613271, CHEMBL364, CHEMBL3253, CHEMBL2026, CHEMBL612545 | Oryctolagus cuniculus, Serum albumin, P-glycoprotein 3, Staphylococcus aureus, HERG, Cytochrome P450 3A4, Unchecked, Raoultella planticola, Beta-lactamase AmpC, Cytochrome P450 1B1, Bacillus subtilis, P-glycoprotein 1, NON-PROTEIN TARGET, Escherichia coli, Plasmodium falciparum, Micrococcus luteus, Streptococcus pneumoniae, Motilin receptor, Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 13 | CHEMBL532 | ERYTHROMYCIN | 7.96 | CHEMBL612545 | 54 | Oryctolagus cuniculus, Staphylococcus aureus, Raoultella planticola, Bacillus subtilis, Mus musculus, Micrococcus luteus, None, Escherichia coli, Plasmodium falciparum, Streptococcus pneumoniae, Homo sapiens, Escherichia coli K-12, Toxoplasma gondii | 54 | CHEMBL240, CHEMBL2573, CHEMBL614421, CHEMBL347, CHEMBL5306, CHEMBL352, CHEMBL359, CHEMBL4878, CHEMBL354, CHEMBL3879801, CHEMBL612888, CHEMBL2203, CHEMBL340, CHEMBL4302, CHEMBL374, CHEMBL613271, CHEMBL364, CHEMBL3253, CHEMBL2026, CHEMBL612545 | Oryctolagus cuniculus, Serum albumin, P-glycoprotein 3, Staphylococcus aureus, HERG, Cytochrome P450 3A4, Unchecked, Raoultella planticola, Beta-lactamase AmpC, Cytochrome P450 1B1, Bacillus subtilis, P-glycoprotein 1, NON-PROTEIN TARGET, Escherichia coli, Plasmodium falciparum, Micrococcus luteus, Streptococcus pneumoniae, Motilin receptor, Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 14 | CHEMBL1173445 | LARGAZOLE | 8.8 | CHEMBL612545 | 45 | Homo sapiens, None | 45 | CHEMBL392, CHEMBL3192, CHEMBL3524, CHEMBL5103, CHEMBL4145, CHEMBL3879801, CHEMBL1865, CHEMBL614348, CHEMBL1937, CHEMBL396, CHEMBL1829, CHEMBL612545, CHEMBL325, CHEMBL5924 | Histone deacetylase 9, Ubiquitin-like modifier-activating enzyme 1, Unchecked, Histone deacetylase 3, Histone deacetylase 1, NCI-H460, A549, Histone deacetylase 4, NON-PROTEIN TARGET, Histone deacetylase 8, Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 10, NCI-H1975 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 15 | CHEMBL414883 | RADICICOL | 9.57 | CHEMBL612545 | 41 | Saccharomyces cerevisiae S288c, Human immunodeficiency virus 1, Human herpesvirus 1, Plasmodium falciparum, None, Homo sapiens, Rattus norvegicus | 41 | CHEMBL5586, CHEMBL612545, CHEMBL3014, CHEMBL3879801, CHEMBL2095165, CHEMBL4303, CHEMBL3536, CHEMBL230, CHEMBL378, CHEMBL364, CHEMBL3880, CHEMBL387, CHEMBL613834, CHEMBL614741, CHEMBL613518, CHEMBL2745, CHEMBL4199, CHEMBL377 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, Heat shock protein HSP 90-alpha, Heat shock protein HSP90, Unchecked, SK-BR-3, Heat shock protein HSP 90-beta, Human immunodeficiency virus 1, Human herpesvirus 1, NON-PROTEIN TARGET, Heat shock protein HSP 90 (HSC82), Plasmodium falciparum, MCF7, Carbonyl reductase [NADPH] 1, ATP-citrate synthase, Heat shock protein HSP 90 (HSP82), Cyclooxygenase-2 | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 16 | CHEMBL1097700 | | 8.55 | CHEMBL3587 | 37 | Homo sapiens, None | 37 | CHEMBL1862, CHEMBL3587, CHEMBL1841, CHEMBL3879801, CHEMBL3956, CHEMBL267, CHEMBL279, CHEMBL1974, CHEMBL3905, CHEMBL4898, CHEMBL614245, CHEMBL612545 | Tyrosine-protein kinase SRC, Tyrosine-protein kinase FYN, Tyrosine-protein kinase Lyn, Unchecked, Mitogen-activated protein kinase kinase kinase 1, Tyrosine-protein kinase receptor FLT3, Neurotrophic tyrosine kinase receptor type 2, Vascular endothelial growth factor receptor 2, Tyrosine-protein kinase ABL, THP-1, NON-PROTEIN TARGET, Dual specificity mitogen-activated protein kinase kinase 1 | CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 17 | CHEMBL19980 | BREFELDIN A | 7.05 | CHEMBL1293294,CHEMBL1293294,CHEMBL1293277 | 26 | Plasmodium falciparum, Homo sapiens, None, Rattus norvegicus, Schistosoma mansoni | 26 | CHEMBL1795094, CHEMBL1947, CHEMBL6110, CHEMBL1293294, CHEMBL364, CHEMBL1293277, CHEMBL4869, CHEMBL612545, CHEMBL613545 | Ras-related protein Rab-9A, Nuclear receptor subfamily 0 group B member 1, Unchecked, Thyroid hormone receptor beta-1, Niemann-Pick C1 protein, Prion protein, INS1, Plasmodium falciparum, Thioredoxin glutathione reductase | C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 |
| 18 | CHEMBL1097999 | E-6201 | 8.09 | CHEMBL3879801 | 26 | Homo sapiens, None | 26 | CHEMBL614245, CHEMBL3879801, CHEMBL612545, CHEMBL3587 | Unchecked, Dual specificity mitogen-activated protein kinase kinase 1, THP-1, NON-PROTEIN TARGET | CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 19 | CHEMBL1077979 | | 8.54 | CHEMBL3587 | 23 | Homo sapiens, None | 23 | CHEMBL5776, CHEMBL3587, CHEMBL6114, CHEMBL614697, CHEMBL3879801, CHEMBL4040, CHEMBL396, CHEMBL387, CHEMBL614245, CHEMBL5533, CHEMBL384, CHEMBL3530, CHEMBL3038499, CHEMBL613977 | HT-29, Phospholipase A-2-activating protein, MAP kinase ERK2, NCI-H460, MDA-MB-435, TAK1/TAB1, NON-PROTEIN TARGET, THP-1, MCF7, Nuclear factor NF-kappa-B p65 subunit, SF-268, Dual specificity mitogen-activated protein kinase kinase 1, Dual specificity mitogen-activated protein kinase kinase 7, Mitogen-activated protein kinase kinase kinase 7 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O |
| 20 | CHEMBL2012519 | | 8.95 | CHEMBL1955 | 23 | Homo sapiens, None | 23 | CHEMBL3094, CHEMBL1955, CHEMBL1936, CHEMBL613835, CHEMBL2964, CHEMBL3879801, CHEMBL2171, CHEMBL258, CHEMBL279, CHEMBL4247, CHEMBL3553, CHEMBL1974, CHEMBL4040, CHEMBL612545, CHEMBL5311 | Tyrosine-protein kinase TYK2, Vascular endothelial growth factor receptor 3, Serine/threonine-protein kinase receptor R3, Dual specificity mitogen-activated protein kinase kinase 2, Unchecked, Tyrosine-protein kinase LCK, ALK tyrosine kinase receptor, MAP kinase-activated protein kinase 5, Stem cell growth factor receptor, Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, MV4-11, NON-PROTEIN TARGET, Dual specificity mitogen-activated protein kinase kinase 6, MAP kinase ERK2 | COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O |
| 21 | CHEMBL2315001 | | 7.77 | CHEMBL613107 | 22 | Homo sapiens | 22 | CHEMBL613107, CHEMBL2034 | Glucocorticoid receptor, PBMC | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 22 | CHEMBL1559663 | | 6.65 | CHEMBL1293235 | 21 | Homo sapiens, None, Influenza A virus | 21 | CHEMBL1293278, CHEMBL2842, CHEMBL3879801, CHEMBL1293235, CHEMBL1293294, CHEMBL1293298, CHEMBL1293303, CHEMBL1293277, CHEMBL1293237, CHEMBL612545 | Geminin, Peripheral myelin protein 22, Ras-related protein Rab-9A, Unchecked, Niemann-Pick C1 protein, NON-PROTEIN TARGET, Bloom syndrome protein, Nonstructural protein 1, Serine/threonine-protein kinase mTOR, Prelamin-A/C | C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1 |
| 23 | CHEMBL1741 | CLARITHROMYCIN | 7.05 | CHEMBL347 | 21 | Escherichia coli, Homo sapiens, Toxoplasma gondii, None, Streptococcus pneumoniae | 21 | CHEMBL240, CHEMBL1697668, CHEMBL347, CHEMBL354, CHEMBL612888, CHEMBL340, CHEMBL4302, CHEMBL4040, CHEMBL1743121, CHEMBL612545 | HERG, Unchecked, Cytochrome P450 3A4, P-glycoprotein 1, Solute carrier organic anion transporter family member 1B3, Solute carrier organic anion transporter family member 1B1, Escherichia coli, Streptococcus pneumoniae, MAP kinase ERK2, Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 24 | CHEMBL1425538 | | 7.3 | CHEMBL5619 | 21 | Bacillus subtilis, Oryctolagus cuniculus, Homo sapiens, Schistosoma mansoni, Giardia intestinalis | 21 | CHEMBL4695, CHEMBL1293255, CHEMBL2608, CHEMBL2392, CHEMBL2095202, CHEMBL1287622, CHEMBL2284, CHEMBL1293224, CHEMBL1293227, CHEMBL1075145, CHEMBL1293235, CHEMBL6110, CHEMBL1293248, CHEMBL4361, CHEMBL1293234, CHEMBL5619, CHEMBL1293237, CHEMBL1293299 | Troponin, cardiac muscle, Transitional endoplasmic reticulum ATPase, 15-hydroxyprostaglandin dehydrogenase [NAD+], 4'-phosphopantetheinyl transferase ffp, Histone-lysine N-methyltransferase MLL, Ubiquitin carboxyl-terminal hydrolase 2, Microtubule-associated protein tau, Lethal(3)malignant brain tumor-like protein 1, Glyceraldehyde-3-phosphate dehydrogenase liver, Induced myeloid leukemia cell differentiation protein Mcl-1, DNA-(apurinic or apyrimidinic site) lyase, Bloom syndrome protein, DNA polymerase beta, Lysosomal alpha-glucosidase, Thioredoxin glutathione reductase, Fructose-bisphosphate aldolase A, Putative fructose-1,6-bisphosphate aldolase, Prelamin-A/C | O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@@H]2O)[C@H]1O)c1cc(O)c(O)c(O)c1 |
| 25 | CHEMBL482050 | | 5.5 | CHEMBL1293294,CHEMBL1293277 | 20 | Giardia intestinalis, Schistosoma mansoni, Mus musculus, None, Homo sapiens, Saccharomyces cerevisiae | 20 | CHEMBL1615322, CHEMBL1293231, CHEMBL3797, CHEMBL1293224, CHEMBL6110, CHEMBL5162, CHEMBL1293294, CHEMBL1293234, CHEMBL1293277, CHEMBL612545, CHEMBL1741165, CHEMBL361 | Ras-related protein Rab-9A, microRNA 21, Microphthalmia-associated transcription factor, Nuclear receptor ROR-gamma, Unchecked, Microtubule-associated protein tau, Niemann-Pick C1 protein, Neuropeptide S receptor, Serine-protein kinase ATM, Thioredoxin glutathione reductase, Putative fructose-1,6-bisphosphate aldolase, Saccharomyces cerevisiae | CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 |
| 26 | CHEMBL1987060 | | 7.15 | CHEMBL612545 | 17 | Homo sapiens, None, Rattus norvegicus, Escherichia coli O157:H7 | 17 | CHEMBL1615322, CHEMBL5162, CHEMBL1293235, CHEMBL1293294, CHEMBL2095183, CHEMBL1293277, CHEMBL4869, CHEMBL612545, CHEMBL613545, CHEMBL5514 | Ras-related protein Rab-9A, microRNA 21, Neuropeptide S receptor, Unchecked, Prion protein, Niemann-Pick C1 protein, INS1, Shiga toxin, Huntingtin, Prelamin-A/C | CC1CCC/C=C/C2CC(O)CC2C(O)/C=C/C(=O)O1 |
| 27 | CHEMBL91636 | | 8.96 | CHEMBL333,CHEMBL333,CHEMBL4588 | 17 | Homo sapiens, Sus scrofa | 17 | CHEMBL2200, CHEMBL280, CHEMBL321, CHEMBL283, CHEMBL332, CHEMBL4073, CHEMBL4588, CHEMBL3332, CHEMBL3869, CHEMBL372, CHEMBL3706, CHEMBL333, CHEMBL2963 | Matrix metalloproteinase-2, Matrix metalloproteinase 9, Matrix metalloproteinase 3, Matrix metalloproteinase 8, Matrix metalloproteinase 15, Matrix metalloproteinase 14, Matrix metalloproteinase 16, ADAM17, Matrix metalloproteinase 13, Matrix metalloproteinase-1, Matrix metalloproteinase 7, Homo sapiens | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 28 | CHEMBL1258348 | | 8.4 | CHEMBL3920,CHEMBL3920 | 17 | Homo sapiens | 17 | CHEMBL299, CHEMBL2996, CHEMBL3616, CHEMBL3045, CHEMBL2938, CHEMBL3582, CHEMBL3920 | Protein kinase C beta, Protein kinase C eta, Protein kinase C delta, Protein kinase C gamma, Protein kinase C epsilon, Protein kinase C alpha, Protein kinase C theta | CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cccc(O)c4)O[C@@]1(C3)O2 |
| 29 | CHEMBL3902498 | | 9.37 | CHEMBL2095194,CHEMBL3991 | 17 | Homo sapiens, None | 17 | CHEMBL2820, CHEMBL3991, CHEMBL1801, CHEMBL204, CHEMBL1873, CHEMBL3879801, CHEMBL2000, CHEMBL2016, CHEMBL4444, CHEMBL2095194, CHEMBL3286, CHEMBL2821, CHEMBL612545, CHEMBL2319, CHEMBL244 | Coagulation factor X, Kallikrein 1, Coagulation factor XI, Unchecked, Thrombin, Coagulation factor IX, Plasminogen, Coagulation factor VII, Coagulation factor VII/tissue factor, Vitamin K-dependent protein C, NON-PROTEIN TARGET, Tissue-type plasminogen activator, Urokinase-type plasminogen activator, Plasma kallikrein, Coagulation factor XII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
| 30 | CHEMBL416615 | | 6.85 | CHEMBL1075138 | 17 | Bacillus subtilis, Homo sapiens, Schistosoma mansoni, Saccharomyces cerevisiae, Giardia intestinalis | 17 | CHEMBL1293226, CHEMBL2608, CHEMBL2392, CHEMBL1293227, CHEMBL1293224, CHEMBL6110, CHEMBL4361, CHEMBL361, CHEMBL1293248, CHEMBL1075138, CHEMBL1293236, CHEMBL1293234, CHEMBL4040, CHEMBL1293237, CHEMBL1293299 | 4'-phosphopantetheinyl transferase ffp, Histone-lysine N-methyltransferase MLL, ATP-dependent DNA helicase Q1, Ubiquitin carboxyl-terminal hydrolase 2, Tyrosyl-DNA phosphodiesterase 1, Microtubule-associated protein tau, MAP kinase ERK2, Induced myeloid leukemia cell differentiation protein Mcl-1, Bloom syndrome protein, DNA polymerase beta, Lysosomal alpha-glucosidase, Thioredoxin glutathione reductase, Lysine-specific demethylase 4D-like, Putative fructose-1,6-bisphosphate aldolase, Saccharomyces cerevisiae | O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O |
| 31 | CHEMBL1796689 | LARGAZOLE THIOL | 9.4 | CHEMBL325,CHEMBL325 | 15 | Homo sapiens, None | 15 | CHEMBL3192, CHEMBL5103, CHEMBL3310, CHEMBL3879801, CHEMBL1865, CHEMBL1937, CHEMBL1829, CHEMBL325 | Histone deacetylase 3, Histone deacetylase 1, Histone deacetylase 11, NON-PROTEIN TARGET, Histone deacetylase 8, Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 10 | CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 32 | CHEMBL3593247 | | 9.4 | CHEMBL325 | 15 | Homo sapiens, None | 15 | CHEMBL3192, CHEMBL5103, CHEMBL3879801, CHEMBL1865, CHEMBL1937, CHEMBL1829, CHEMBL325, CHEMBL2111363 | Histone deacetylase 3, Histone deacetylase 1, NON-PROTEIN TARGET, Histone deacetylase 8, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2), Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 10 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 33 | CHEMBL1668411 | | 9.62 | CHEMBL2007 | 14 | Homo sapiens | 14 | CHEMBL1913, CHEMBL2007, CHEMBL1955, CHEMBL1936, CHEMBL3587, CHEMBL1868, CHEMBL3385, CHEMBL2850, CHEMBL279, CHEMBL1974, CHEMBL4040, CHEMBL262, CHEMBL397 | Glycogen synthase kinase-3 alpha, Vascular endothelial growth factor receptor 3, Platelet-derived growth factor receptor beta, Vascular endothelial growth factor receptor 1, Dual specificity mitogen-activated protein kinase kinase 1, Stem cell growth factor receptor, Tyrosine-protein kinase receptor FLT3, MAP kinase ERK1, Vascular endothelial growth factor receptor 2, Platelet-derived growth factor receptor alpha, Glycogen synthase kinase-3 beta, MAP kinase ERK2, Jurkat | COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O |
| 34 | CHEMBL1136 | TELITHROMYCIN | 8.62 | CHEMBL612558 | 14 | None, Homo sapiens, Plasmodium falciparum | 14 | CHEMBL240, CHEMBL1697668, CHEMBL612558, CHEMBL1743128, CHEMBL364, CHEMBL1743121, CHEMBL612545, CHEMBL6020 | HERG, Unchecked, Bile salt export pump, Solute carrier organic anion transporter family member 1B3, Solute carrier organic anion transporter family member 1B1, Plasmodium falciparum, ADMET, Multidrug resistance-associated protein 4 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C |
| 35 | CHEMBL1651523 | | 7.02 | CHEMBL612545 | 13 | Homo sapiens, None | 13 | CHEMBL1913, CHEMBL2007, CHEMBL1955, CHEMBL1936, CHEMBL3587, CHEMBL2964, CHEMBL4247, CHEMBL1974, CHEMBL279, CHEMBL612545, CHEMBL397 | Vascular endothelial growth factor receptor 3, Platelet-derived growth factor receptor beta, Dual specificity mitogen-activated protein kinase kinase 2, Unchecked, ALK tyrosine kinase receptor, Stem cell growth factor receptor, Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, Platelet-derived growth factor receptor alpha, Dual specificity mitogen-activated protein kinase kinase 1, Jurkat | COc1cc(O)c2c(c1)CCCCCC(=O)/C=C\C[C@H](C)OC2=O |
| 36 | CHEMBL4099337 | | 7.21 | CHEMBL5311,CHEMBL5311 | 13 | Homo sapiens | 13 | CHEMBL5476, CHEMBL1955, CHEMBL4439, CHEMBL2964, CHEMBL5310, CHEMBL5275, CHEMBL1974, CHEMBL279, CHEMBL5311, CHEMBL5903 | Vascular endothelial growth factor receptor 3, Serine/threonine-protein kinase receptor R3, Activin receptor type-1, Bone morphogenetic protein receptor type-1A, TGF-beta receptor type I, Dual specificity mitogen-activated protein kinase kinase 2, Bone morphogenetic protein receptor type-1B, Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, Activin receptor type-1B | COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O |
| 37 | CHEMBL3126408 | | 9.09 | CHEMBL612545 | 13 | Homo sapiens, None | 13 | CHEMBL614917, CHEMBL612558, CHEMBL2732, CHEMBL3879801, CHEMBL399, CHEMBL1828, CHEMBL614392, CHEMBL612545, CHEMBL614879 | RKO, DNA polymerase alpha subunit, Unchecked, HeLa, NON-PROTEIN TARGET, SK-MEL-2, DNA polymerase gamma subunit 1, HaCaT, ADMET | CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C |
| 38 | CHEMBL1173442 | AIGIALOMYCIN D | 6.8 | CHEMBL4204 | 12 | Homo sapiens, Plasmodium falciparum | 12 | CHEMBL4895, CHEMBL3788, CHEMBL3582, CHEMBL308, CHEMBL1974, CHEMBL364, CHEMBL4204, CHEMBL4718, CHEMBL2094128, CHEMBL4036 | Tyrosine-protein kinase receptor UFO, Serine/threonine-protein kinase PLK4, Cyclin-dependent kinase 5, Tyrosine-protein kinase receptor FLT3, Cyclin-dependent kinase 2/cyclin A, Protein kinase C epsilon, Plasmodium falciparum, MAP kinase-interacting serine/threonine-protein kinase MNK1, MAP kinase signal-integrating kinase 2, Cyclin-dependent kinase 1 | C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1 |
| 39 | CHEMBL2203873 | | 10.8 | CHEMBL612545 | 11 | Hepatitis C virus, None | 11 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 40 | CHEMBL1672609 | | 10.7 | CHEMBL612545 | 11 | Hepatitis C virus, None | 11 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 41 | CHEMBL1242745 | PLADIENOLIDE B | 9.4 | CHEMBL387,CHEMBL614213 | 11 | Homo sapiens, None | 11 | CHEMBL612545, CHEMBL394, CHEMBL614647, CHEMBL390, CHEMBL1250378, CHEMBL614213, CHEMBL399, CHEMBL387, CHEMBL392 | OVCAR-3, PC-3, WiDr, Splicing factor 3B subunit 3, Unchecked, A549, HeLa, MCF7, HCT-116 | CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C |
| 42 | CHEMBL435984 | RORIDIN M | 7.58 | CHEMBL614387 | 11 | Homo sapiens | 11 | CHEMBL614886, CHEMBL614917, CHEMBL394, CHEMBL614078, CHEMBL614697, CHEMBL614610, CHEMBL612263, CHEMBL614317, CHEMBL614516, CHEMBL614740, CHEMBL614387 | RXF 393, UACC-62, A498, MDA-MB-435, NCI-H226, HCT-116, SK-MEL-2, NCI-H522, MDA-N, HCT-15, M14 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C\C=C\[C@@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@H]5C |
| 43 | CHEMBL264224 | ARENASTATIN A | 9.89 | CHEMBL614328 | 10 | Homo sapiens, None | 10 | CHEMBL2095182, CHEMBL394, CHEMBL613829, CHEMBL387, CHEMBL614328, CHEMBL612545 | NCI/ADR-RES, Unchecked, MCF7, HCT-116, MCF7S, Tubulin | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 44 | CHEMBL1668418 | | 7.57 | CHEMBL2007 | 10 | Homo sapiens | 10 | CHEMBL1913, CHEMBL2007, CHEMBL1955, CHEMBL1936, CHEMBL3587, CHEMBL1868, CHEMBL1974, CHEMBL279, CHEMBL397 | Vascular endothelial growth factor receptor 3, Platelet-derived growth factor receptor beta, Vascular endothelial growth factor receptor 1, Stem cell growth factor receptor, Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, Platelet-derived growth factor receptor alpha, Dual specificity mitogen-activated protein kinase kinase 1, Jurkat | COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O |
| 45 | CHEMBL1668419 | | 7.05 | CHEMBL2007 | 10 | Homo sapiens | 10 | CHEMBL1913, CHEMBL2007, CHEMBL1955, CHEMBL1936, CHEMBL3587, CHEMBL1868, CHEMBL1974, CHEMBL279, CHEMBL397 | Vascular endothelial growth factor receptor 3, Platelet-derived growth factor receptor beta, Vascular endothelial growth factor receptor 1, Stem cell growth factor receptor, Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, Platelet-derived growth factor receptor alpha, Dual specificity mitogen-activated protein kinase kinase 1, Jurkat | COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O |
| 46 | CHEMBL1651521 | | 8.24 | CHEMBL279 | 10 | Homo sapiens, None | 10 | CHEMBL1936, CHEMBL2041, CHEMBL5147, CHEMBL258, CHEMBL279, CHEMBL4247, CHEMBL3553, CHEMBL4204, CHEMBL4040, CHEMBL612545 | Tyrosine-protein kinase TYK2, Tyrosine-protein kinase receptor RET, Unchecked, Tyrosine-protein kinase LCK, ALK tyrosine kinase receptor, Stem cell growth factor receptor, Vascular endothelial growth factor receptor 2, Ephrin type-B receptor 4, MAP kinase ERK2, MAP kinase signal-integrating kinase 2 | COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O |
| 47 | CHEMBL1450553 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340,CHEMBL3356 | 10 | Homo sapiens | 10 | CHEMBL1293224, CHEMBL3356, CHEMBL340 | Cytochrome P450 3A4, Microtubule-associated protein tau, Cytochrome P450 1A2 | CO[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H]1C |
| 48 | CHEMBL1836145 | THAILANDEPSIN B | 8.92 | CHEMBL325 | 10 | Homo sapiens | 10 | CHEMBL3192, CHEMBL3524, CHEMBL1865, CHEMBL3885590, CHEMBL2716, CHEMBL3885591, CHEMBL2111363, CHEMBL325 | Histone deacetylase 2/Nuclear receptor corepressor 2, Histone deacetylase 1/Nuclear receptor corepressor 2, Histone deacetylase 1, Histone deacetylase 4, Histone deacetylase 8, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2), Histone deacetylase 6, Histone deacetylase 7 | CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2 |
| 49 | CHEMBL449392 | CORILAGIN | 5.46 | CHEMBL612545 | 10 | Human immunodeficiency virus 1, Mus musculus, None, Hepatitis C virus, Homo sapiens, Rattus norvegicus | 10 | CHEMBL2094266, CHEMBL378, CHEMBL4241, CHEMBL379, CHEMBL612545, CHEMBL612557, CHEMBL2093867, CHEMBL1781 | Protein kinase C (PKC), Squalene monooxygenase, Unchecked, DNA topoisomerase I, Human immunodeficiency virus 1, RAW264.7, Hepatitis C virus | O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1 |
| 50 | CHEMBL136396 | VERRUCARRIN M | 8.15 | CHEMBL614561 | 10 | Homo sapiens | 10 | CHEMBL614886, CHEMBL614917, CHEMBL614078, CHEMBL614697, CHEMBL614610, CHEMBL612263, CHEMBL614317, CHEMBL614516, CHEMBL614561, CHEMBL614740 | RXF 393, UACC-62, A498, MDA-MB-435, NCI-H226, SK-MEL-2, COLO 205, MDA-N, HCT-15, M14 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C\C=C\C(=O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 |
| 51 | CHEMBL70590 | BORRELIDIN | 9.3 | CHEMBL613979 | 10 | Saccharomyces cerevisiae S288c, Homo sapiens, None, Saccharomyces cerevisiae, Phytophthora sojae | 10 | CHEMBL614129, CHEMBL614197, CHEMBL3879801, CHEMBL5213, CHEMBL2366435, CHEMBL613979, CHEMBL384, CHEMBL361 | HT-29, HUVEC, MDA-MB-361, NON-PROTEIN TARGET, Threonyl-tRNA synthase, Cell division control protein 28, Saccharomyces cerevisiae, NCI-N87 | C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 |
| 52 | CHEMBL1237072 | | 6.93 | CHEMBL612313 | 10 | Streptococcus, Homo sapiens, None | 10 | CHEMBL612313, CHEMBL2093861, CHEMBL612545, CHEMBL1293226, CHEMBL1293235 | Menin/Histone-lysine N-methyltransferase MLL, Streptococcus, Unchecked, Lysine-specific demethylase 4D-like, Prelamin-A/C | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O |
| 53 | CHEMBL431680 | | 8.77 | CHEMBL3332 | 9 | Homo sapiens, Sus scrofa | 9 | CHEMBL280, CHEMBL321, CHEMBL283, CHEMBL4073, CHEMBL4393, CHEMBL4588, CHEMBL3332, CHEMBL372, CHEMBL333 | Matrix metalloproteinase-2, Matrix metalloproteinase 3, Matrix metalloproteinase 9, Matrix metalloproteinase 8, Matrix metalloproteinase 12, ADAM17, Matrix metalloproteinase 13, Matrix metalloproteinase 7, Homo sapiens | O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1 |
| 54 | CHEMBL334648 | RORIDIN A | 8.7 | CHEMBL614886 | 9 | Homo sapiens | 9 | CHEMBL614886, CHEMBL613102, CHEMBL614917, CHEMBL614078, CHEMBL614697, CHEMBL614610, CHEMBL614516, CHEMBL614561, CHEMBL614740 | UACC-62, A498, 786-0, MDA-MB-435, NCI-H226, SK-MEL-2, COLO 205, MDA-N, RXF 393 | CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 |
| 55 | CHEMBL3891120 | | 9.8 | CHEMBL2095194,CHEMBL2095194 | 9 | Homo sapiens, None | 9 | CHEMBL2820, CHEMBL3991, CHEMBL204, CHEMBL2095194, CHEMBL612545, CHEMBL2319, CHEMBL244 | Coagulation factor X, Kallikrein 1, Coagulation factor XI, Unchecked, Thrombin, Coagulation factor VII, Coagulation factor VII/tissue factor | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 56 | CHEMBL1514398 | | 8.6 | CHEMBL3622,CHEMBL3622 | 9 | Homo sapiens | 9 | CHEMBL289, CHEMBL2903, CHEMBL3577, CHEMBL340, CHEMBL2093861, CHEMBL3622 | Aldehyde dehydrogenase 1A1, Cytochrome P450 3A4, Cytochrome P450 2D6, Menin/Histone-lysine N-methyltransferase MLL, Arachidonate 15-lipoxygenase, Cytochrome P450 2C19 | CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C |
| 57 | CHEMBL564085 | TROLEANDOMYCIN | 5.1 | CHEMBL340 | 9 | Homo sapiens | 9 | CHEMBL4302, CHEMBL340 | Cytochrome P450 3A4, P-glycoprotein 1 | CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O |
| 58 | CHEMBL2203882 | | 10.8 | CHEMBL612545 | 9 | Hepatitis C virus, None | 9 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)C[C@@H]1C[C@@H]1c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 59 | CHEMBL373872 | BEAUVERICIN | 5.85 | CHEMBL396 | 9 | Homo sapiens, None | 9 | CHEMBL614725, CHEMBL3879801, CHEMBL400, CHEMBL396, CHEMBL387, CHEMBL613977 | NCI-H460, MDA-MB-231, NON-PROTEIN TARGET, MCF7, MIA PaCa-2, SF-268 | CC(C)[C@@H]1OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C1=O |
| 60 | CHEMBL136268 | RORIDIN L | 7.89 | CHEMBL614561 | 9 | Homo sapiens | 9 | CHEMBL614917, CHEMBL614078, CHEMBL614697, CHEMBL614610, CHEMBL614516, CHEMBL614317, CHEMBL614561, CHEMBL614740, CHEMBL614387 | UACC-62, A498, MDA-MB-435, NCI-H226, SK-MEL-2, NCI-H522, COLO 205, MDA-N, M14 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 |
| 61 | CHEMBL1316258 | | 7.0 | CHEMBL2093861 | 9 | Homo sapiens | 9 | CHEMBL2093861, CHEMBL1293224, CHEMBL289, CHEMBL340 | Menin/Histone-lysine N-methyltransferase MLL, Microtubule-associated protein tau, Cytochrome P450 3A4, Cytochrome P450 2D6 | CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C |
| 62 | CHEMBL136985 | VERRUCARIN A | 8.52 | CHEMBL614516 | 9 | Homo sapiens | 9 | CHEMBL614917, CHEMBL614078, CHEMBL614697, CHEMBL614610, CHEMBL612263, CHEMBL614516, CHEMBL387, CHEMBL614740, CHEMBL612518 | UACC-62, LNCaP, A498, MDA-MB-435, NCI-H226, SK-MEL-2, MCF7, MDA-N, HCT-15 | CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 |
| 63 | CHEMBL3622726 | | 9.92 | CHEMBL325 | 9 | Homo sapiens | 9 | CHEMBL3192, CHEMBL3524, CHEMBL5103, CHEMBL3310, CHEMBL1865, CHEMBL1937, CHEMBL2716, CHEMBL1829, CHEMBL325 | Histone deacetylase 3, Histone deacetylase 6, Histone deacetylase 1, Histone deacetylase 4, Histone deacetylase 11, Histone deacetylase 8, Histone deacetylase 2, Histone deacetylase 10, Histone deacetylase 7 | C/C=C1\NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O |
| 64 | CHEMBL343448 | ROMIDEPSIN | 9.7 | CHEMBL325 | 9 | Homo sapiens, None | 9 | CHEMBL3524, CHEMBL1865, CHEMBL1937, CHEMBL612545, CHEMBL325, CHEMBL2111363 | Unchecked, Histone deacetylase 1, Histone deacetylase 4, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2), Histone deacetylase 6, Histone deacetylase 2 | C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O |
| 65 | CHEMBL1836142 | THAILANDEPSIN A | 9.55 | CHEMBL325 | 9 | Mus musculus, Homo sapiens | 9 | CHEMBL3524, CHEMBL1865, CHEMBL2111363, CHEMBL3885590, CHEMBL2878, CHEMBL325, CHEMBL3885591 | Histone deacetylase 2/Nuclear receptor corepressor 2, Histone deacetylase 1/Nuclear receptor corepressor 2, Histone deacetylase 1, Histone deacetylase 4, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2), Histone deacetylase 6 | CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O |
| 66 | CHEMBL3593411 | | 8.66 | CHEMBL325 | 9 | Homo sapiens, None | 9 | CHEMBL3192, CHEMBL3879801, CHEMBL1865, CHEMBL1937, CHEMBL1829, CHEMBL325 | Histone deacetylase 3, Histone deacetylase 1, NON-PROTEIN TARGET, Histone deacetylase 8, Histone deacetylase 6, Histone deacetylase 2 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 67 | CHEMBL3593409 | | 8.57 | CHEMBL325 | 9 | Homo sapiens, None | 9 | CHEMBL3192, CHEMBL3879801, CHEMBL1865, CHEMBL1937, CHEMBL1829, CHEMBL325 | Histone deacetylase 3, Histone deacetylase 1, NON-PROTEIN TARGET, Histone deacetylase 8, Histone deacetylase 6, Histone deacetylase 2 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 68 | CHEMBL2373625 | | 8.0 | CHEMBL4372 | 9 | Bacillus anthracis, Homo sapiens | 9 | CHEMBL3356, CHEMBL2903, CHEMBL340, CHEMBL2093861, CHEMBL3397, CHEMBL4372 | Cytochrome P450 3A4, Cytochrome P450 2C9, Menin/Histone-lysine N-methyltransferase MLL, Anthrax lethal factor, Arachidonate 15-lipoxygenase, Cytochrome P450 1A2 | C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]2[C@H](O)/C=C\C(=O)O1 |
| 69 | CHEMBL2148106 | DEBROMOAPLYSIATOXIN | 9.96 | CHEMBL3616,CHEMBL3920 | 8 | Homo sapiens | 8 | CHEMBL299, CHEMBL2996, CHEMBL3616, CHEMBL3045, CHEMBL2938, CHEMBL3582, CHEMBL3920 | Protein kinase C beta, Protein kinase C eta, Protein kinase C delta, Protein kinase C gamma, Protein kinase C epsilon, Protein kinase C alpha, Protein kinase C theta | CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1 |
| 70 | CHEMBL341800 | (6'R,13'S) ISORORIDIN A | 8.7 | CHEMBL614610 | 8 | Homo sapiens | 8 | CHEMBL614886, CHEMBL614078, CHEMBL614697, CHEMBL614610, CHEMBL614516, CHEMBL614317, CHEMBL614561, CHEMBL614387 | UACC-62, A498, MDA-MB-435, NCI-H522, COLO 205, MDA-N, RXF 393, M14 | CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 |
| 71 | CHEMBL155405 | FIJIANOLIDE B | 8.7 | CHEMBL614697 | 8 | Homo sapiens, None | 8 | CHEMBL398, CHEMBL384, CHEMBL612558, CHEMBL394, CHEMBL614697 | HT-29, MDA-MB-435, KB, HCT-116, ADMET | C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 |
| 72 | CHEMBL3797512 | | 7.44 | CHEMBL3879801,CHEMBL387 | 8 | Homo sapiens, None | 8 | CHEMBL400, CHEMBL3879801, CHEMBL614879, CHEMBL387 | RKO, NON-PROTEIN TARGET, MCF7, MDA-MB-231 | CC(=O)N[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(=O)/C=C/C=C(C)\C=C\[C@]2(C)CCC=C[C@@H]2/C=C(C)/C=C/[C@H]1C |
| 73 | CHEMBL1256416 | APLYSIATOXIN | 9.8 | CHEMBL3920 | 8 | Homo sapiens | 8 | CHEMBL2996, CHEMBL3616, CHEMBL299, CHEMBL3045, CHEMBL2938, CHEMBL3582, CHEMBL3920 | Protein kinase C delta, Protein kinase C eta, Protein kinase C beta, Protein kinase C gamma, Protein kinase C epsilon, Protein kinase C alpha, Protein kinase C theta | CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br |
| 74 | CHEMBL2148108 | | 9.35 | CHEMBL3616 | 8 | Homo sapiens | 8 | CHEMBL299, CHEMBL2996, CHEMBL3616, CHEMBL3045, CHEMBL2938, CHEMBL3582, CHEMBL3920 | Protein kinase C beta, Protein kinase C eta, Protein kinase C delta, Protein kinase C gamma, Protein kinase C epsilon, Protein kinase C alpha, Protein kinase C theta | C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc(O)c1 |
| 75 | CHEMBL13529 | CRYPTOPHYCIN 3 | 9.0 | CHEMBL614481,CHEMBL384 | 8 | Mus musculus, Homo sapiens, None | 8 | CHEMBL614481, CHEMBL614721, CHEMBL398, CHEMBL381, CHEMBL614925, CHEMBL384 | HT-29, KB, SK-OV-3, B16, DA-3 cell line, LoVo | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl |
| 76 | CHEMBL1553635 | | 8.25 | CHEMBL1293231 | 8 | Mus musculus, Homo sapiens | 8 | CHEMBL340, CHEMBL4261, CHEMBL1293231, CHEMBL3622 | Nuclear receptor ROR-gamma, Hypoxia-inducible factor 1 alpha, Cytochrome P450 3A4, Cytochrome P450 2C19 | COC(=O)NC/C=C\c1nc(CC/C=C\C(=O)O[C@H]2C[C@H]3CC(=O)O[C@@H](/C=C\CC(C)C)C[C@@H]4CC[C@H](C)[C@H](C[C@@H](OC)C[C@H](C2)O3)O4)co1 |
| 77 | CHEMBL1813267 | SHIZUKAOL B | 8.85 | CHEMBL378 | 8 | Mus musculus, None, Human immunodeficiency virus 1 | 8 | CHEMBL612545, CHEMBL378, CHEMBL612557 | RAW264.7, Unchecked, Human immunodeficiency virus 1 | COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)/C(C)=C/COC(=O)CCC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 |
| 78 | CHEMBL303274 | | 9.2 | CHEMBL3066,CHEMBL3066 | 8 | Homo sapiens, Rattus norvegicus | 8 | CHEMBL3066, CHEMBL2456, CHEMBL1855 | Luteinizing hormone/Choriogonadotropin receptor, Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C |
| 79 | CHEMBL252952 | LYNGBYASTATIN 4 | 7.86 | CHEMBL612545 | 8 | Homo sapiens, None | 8 | CHEMBL612545, CHEMBL248 | Unchecked, Leukocyte elastase | C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](O)COS(=O)(=O)O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
| 80 | CHEMBL94599 | | 10.0 | CHEMBL614075,CHEMBL614075 | 8 | Homo sapiens | 8 | CHEMBL614075, CHEMBL398, CHEMBL614590, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, KB, KB 3-1, 1A9/ptx-22 | C/C(=C\c1ccccn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 81 | CHEMBL1356463 | | 6.7 | CHEMBL4261,CHEMBL4261 | 8 | Homo sapiens | 8 | CHEMBL3397, CHEMBL340, CHEMBL3577, CHEMBL4261 | Hypoxia-inducible factor 1 alpha, Cytochrome P450 3A4, Cytochrome P450 2C9, Aldehyde dehydrogenase 1A1 | CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)CCC[C@@H]1C |
| 82 | CHEMBL1258117 | | 8.09 | CHEMBL3920 | 8 | Homo sapiens | 8 | CHEMBL2996, CHEMBL3616, CHEMBL299, CHEMBL3045, CHEMBL2938, CHEMBL3582, CHEMBL3920 | Protein kinase C delta, Protein kinase C eta, Protein kinase C beta, Protein kinase C gamma, Protein kinase C epsilon, Protein kinase C alpha, Protein kinase C theta | CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccccc4)O[C@@]1(C3)O2 |
| 83 | CHEMBL1836144 | | 8.46 | CHEMBL3885591 | 8 | Homo sapiens | 8 | CHEMBL3192, CHEMBL3524, CHEMBL4145, CHEMBL1865, CHEMBL3885590, CHEMBL2716, CHEMBL3885591, CHEMBL2111363 | Histone deacetylase 2/Nuclear receptor corepressor 2, Histone deacetylase 9, Histone deacetylase 1/Nuclear receptor corepressor 2, Histone deacetylase 4, Histone deacetylase 8, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2), Histone deacetylase 6, Histone deacetylase 7 | CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O |
| 84 | CHEMBL1258349 | | 6.77 | CHEMBL3920,CHEMBL2996 | 8 | Homo sapiens | 8 | CHEMBL2996, CHEMBL3616, CHEMBL299, CHEMBL3045, CHEMBL2938, CHEMBL3582, CHEMBL3920 | Protein kinase C delta, Protein kinase C eta, Protein kinase C beta, Protein kinase C epsilon, Protein kinase C gamma, Protein kinase C alpha, Protein kinase C theta | O=C1C[C@H]2CCC[C@]3(C[C@@H](C[C@@H](CCCCc4ccccc4)O3)OC(=O)C[C@H](CO)O1)O2 |
| 85 | CHEMBL2373582 | | 6.9 | CHEMBL4372 | 8 | Bacillus anthracis, Homo sapiens | 8 | CHEMBL1293232, CHEMBL3356, CHEMBL340, CHEMBL3397, CHEMBL4261, CHEMBL4372 | Cytochrome P450 3A4, Cytochrome P450 2C9, Hypoxia-inducible factor 1 alpha, Anthrax lethal factor, Survival motor neuron protein, Cytochrome P450 1A2 | C[C@H]1CCC/C=C/[C@H]2C[C@H](OC(=O)CN(C)C)C[C@@H]2[C@@H](O)/C=C\C(=O)O1 |
| 86 | CHEMBL4099942 | | 7.68 | CHEMBL5103 | 8 | Homo sapiens, None | 8 | CHEMBL3192, CHEMBL5103, CHEMBL1865, CHEMBL1937, CHEMBL612545, CHEMBL325, CHEMBL2111363 | Unchecked, Histone deacetylase 1, Histone deacetylase 8, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2), Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 10 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCC(=O)NO)OC1=O |
| 87 | CHEMBL4078721 | | 8.44 | CHEMBL5103 | 8 | Homo sapiens, None | 8 | CHEMBL3192, CHEMBL5103, CHEMBL1865, CHEMBL1937, CHEMBL612545, CHEMBL325, CHEMBL2111363 | Unchecked, Histone deacetylase 1, Histone deacetylase 8, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2), Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 10 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSCCS)OC1=O |
| 88 | CHEMBL1329939 | | 5.8 | CHEMBL3622,CHEMBL3622 | 8 | Homo sapiens | 8 | CHEMBL3397, CHEMBL340, CHEMBL3622 | Cytochrome P450 3A4, Cytochrome P450 2C9, Cytochrome P450 2C19 | Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1 |
| 89 | CHEMBL1423706 | | 5.36 | CHEMBL612545 | 8 | Homo sapiens, None | 8 | CHEMBL2093861, CHEMBL1293286, CHEMBL612545, CHEMBL1293299, CHEMBL2362975 | Histone-lysine N-methyltransferase MLL, Menin/Histone-lysine N-methyltransferase MLL, No relevant target, Unchecked, Polyadenylate-binding protein 1 | COc1cc2c(c(OCC(=O)NC(C)C)c1)C(=O)O[C@@H](C)CCCC(=O)CCCCC2 |
| 90 | CHEMBL1668420 | | 6.35 | CHEMBL2007 | 8 | Homo sapiens | 8 | CHEMBL2007, CHEMBL1955, CHEMBL1936, CHEMBL1868, CHEMBL1974, CHEMBL279, CHEMBL397 | Vascular endothelial growth factor receptor 3, Vascular endothelial growth factor receptor 1, Stem cell growth factor receptor, Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, Platelet-derived growth factor receptor alpha, Jurkat | COc1cc(O)c2c(c1)/C=C\CCCC(=O)/C=C/C[C@H](C)OC2=O |
| 91 | CHEMBL1836143 | | 8.41 | CHEMBL3885591 | 8 | Homo sapiens | 8 | CHEMBL3192, CHEMBL3524, CHEMBL4145, CHEMBL1865, CHEMBL3885590, CHEMBL2716, CHEMBL3885591, CHEMBL2111363 | Histone deacetylase 2/Nuclear receptor corepressor 2, Histone deacetylase 9, Histone deacetylase 1/Nuclear receptor corepressor 2, Histone deacetylase 4, Histone deacetylase 8, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2), Histone deacetylase 6, Histone deacetylase 7 | C/C=C1/NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O |
| 92 | CHEMBL1836042 | | 8.19 | CHEMBL3885590 | 8 | Homo sapiens | 8 | CHEMBL3192, CHEMBL3524, CHEMBL4145, CHEMBL1865, CHEMBL3885590, CHEMBL2716, CHEMBL3885591, CHEMBL2111363 | Histone deacetylase 2/Nuclear receptor corepressor 2, Histone deacetylase 9, Histone deacetylase 1/Nuclear receptor corepressor 2, Histone deacetylase 4, Histone deacetylase 8, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2), Histone deacetylase 6, Histone deacetylase 7 | CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O |
| 93 | CHEMBL1701527 | | 6.02 | CHEMBL612545 | 7 | Homo sapiens, None, Rattus norvegicus | 7 | CHEMBL612545, CHEMBL2362980, CHEMBL613545 | Unchecked, Paired box protein Pax-8, INS1 | O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1 |
| 94 | CHEMBL2418196 | DEMETHOXYDEBROMOAPLYSIATOXIN | 9.74 | CHEMBL3616 | 7 | Homo sapiens | 7 | CHEMBL299, CHEMBL3616, CHEMBL2996, CHEMBL3045, CHEMBL2938, CHEMBL3582, CHEMBL3920 | Protein kinase C beta, Protein kinase C eta, Protein kinase C delta, Protein kinase C epsilon, Protein kinase C gamma, Protein kinase C alpha, Protein kinase C theta | C[C@@H](CCCc1cccc(O)c1)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C |
| 95 | CHEMBL3329622 | | 9.7 | CHEMBL3310 | 7 | Homo sapiens, None | 7 | CHEMBL3310, CHEMBL5103, CHEMBL3879801, CHEMBL1865, CHEMBL1937, CHEMBL1829, CHEMBL325 | Histone deacetylase 3, Histone deacetylase 1, NON-PROTEIN TARGET, Histone deacetylase 11, Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 10 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC1=O |
| 96 | CHEMBL3898371 | | 9.26 | CHEMBL2095194,CHEMBL3991 | 7 | Homo sapiens, None | 7 | CHEMBL3991, CHEMBL4444, CHEMBL2095194, CHEMBL612545, CHEMBL2319, CHEMBL244 | Coagulation factor X, Kallikrein 1, Unchecked, Coagulation factor VII, Coagulation factor VII/tissue factor, Vitamin K-dependent protein C | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
| 97 | CHEMBL3980787 | | 9.21 | CHEMBL2095194,CHEMBL3991 | 7 | Homo sapiens, None | 7 | CHEMBL3991, CHEMBL2820, CHEMBL2095194, CHEMBL612545, CHEMBL2319, CHEMBL244 | Coagulation factor X, Kallikrein 1, Unchecked, Coagulation factor XI, Coagulation factor VII, Coagulation factor VII/tissue factor | CCOP(=O)(OCC)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
| 98 | CHEMBL3917434 | | 9.24 | CHEMBL2095194,CHEMBL3991 | 7 | Homo sapiens, None | 7 | CHEMBL3991, CHEMBL2820, CHEMBL2095194, CHEMBL612545, CHEMBL2319, CHEMBL244 | Coagulation factor X, Kallikrein 1, Unchecked, Coagulation factor XI, Coagulation factor VII, Coagulation factor VII/tissue factor | CCN(CC)C(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
| 99 | CHEMBL1200688 | ERYTHROMYCIN ETHYLSUCCINATE | 7.2 | CHEMBL2026 | 7 | Homo sapiens, Escherichia coli K-12, None | 7 | CHEMBL2026, CHEMBL612545, CHEMBL1697668, CHEMBL2362975, CHEMBL1743121 | No relevant target, Unchecked, Solute carrier organic anion transporter family member 1B3, Solute carrier organic anion transporter family member 1B1, Beta-lactamase AmpC | CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C |
| 100 | CHEMBL46252 | | 8.6 | CHEMBL2996 | 7 | Homo sapiens | 7 | CHEMBL299, CHEMBL2996, CHEMBL3616, CHEMBL3045, CHEMBL3582, CHEMBL3920 | Protein kinase C delta, Protein kinase C beta, Protein kinase C eta, Protein kinase C epsilon, Protein kinase C alpha, Protein kinase C theta | CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3 |
| 101 | CHEMBL525240 | CHEBULAGIC ACID | 7.3 | CHEMBL1781 | 7 | Hepatitis C virus, Homo sapiens, None, Rattus norvegicus | 7 | CHEMBL379, CHEMBL1781, CHEMBL612545, CHEMBL4241, CHEMBL2093867 | Hepatitis C virus, Unchecked, Protein kinase C (PKC), DNA topoisomerase I, Squalene monooxygenase | O=C(O)C[C@@H]1C(=O)O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@H]1[C@H](O)C(=O)O3 |
| 102 | CHEMBL3329621 | | 10.0 | CHEMBL3310 | 7 | Homo sapiens, None | 7 | CHEMBL3310, CHEMBL5103, CHEMBL3879801, CHEMBL1865, CHEMBL1937, CHEMBL1829, CHEMBL325 | Histone deacetylase 3, Histone deacetylase 1, NON-PROTEIN TARGET, Histone deacetylase 11, Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 10 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O |
| 103 | CHEMBL3593410 | | 8.0 | CHEMBL3879801,CHEMBL3879801 | 7 | Homo sapiens, None | 7 | CHEMBL1829, CHEMBL3879801, CHEMBL325, CHEMBL1937 | NON-PROTEIN TARGET, Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 104 | CHEMBL405863 | | 7.58 | CHEMBL612545 | 7 | | 7 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCn3cnc4cccnc43)C(=O)O[C@]12C |
| 105 | CHEMBL3593408 | | 7.53 | CHEMBL3879801 | 7 | Homo sapiens, None | 7 | CHEMBL1829, CHEMBL3879801, CHEMBL325, CHEMBL1937 | NON-PROTEIN TARGET, Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 106 | CHEMBL1813268 | SHIZUKAOL F | 8.37 | CHEMBL378 | 7 | Mus musculus, None, Human immunodeficiency virus 1 | 7 | CHEMBL612545, CHEMBL378, CHEMBL612557 | RAW264.7, Unchecked, Human immunodeficiency virus 1 | COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)/C=C(\C)COC(=O)CCC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 |
| 107 | CHEMBL335838 | | 8.4 | CHEMBL614697 | 7 | Homo sapiens | 7 | CHEMBL614886, CHEMBL613102, CHEMBL614697, CHEMBL614610, CHEMBL614516, CHEMBL614740, CHEMBL383 | HL-60, UACC-62, A498, 786-0, MDA-MB-435, NCI-H226, RXF 393 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 |
| 108 | CHEMBL1668415 | | 5.64 | CHEMBL2007 | 7 | Homo sapiens | 7 | CHEMBL2007, CHEMBL1955, CHEMBL1936, CHEMBL1974, CHEMBL279, CHEMBL397 | Vascular endothelial growth factor receptor 3, Stem cell growth factor receptor, Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, Platelet-derived growth factor receptor alpha, Jurkat | COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Br)C[C@H](C)OC2=O |
| 109 | CHEMBL2148107 | | 8.54 | CHEMBL3920 | 7 | Homo sapiens | 7 | CHEMBL299, CHEMBL2996, CHEMBL3616, CHEMBL3045, CHEMBL2938, CHEMBL3582, CHEMBL3920 | Protein kinase C beta, Protein kinase C eta, Protein kinase C delta, Protein kinase C gamma, Protein kinase C epsilon, Protein kinase C alpha, Protein kinase C theta | C[C@@H]1CC(C)(C)[C@@]23C[C@@H](C[C@@H](CCCCc4cccc(O)c4)O2)OC(=O)C[C@H](CO)OC(=O)C[C@@H]1O3 |
| 110 | CHEMBL1596863 | | 5.35 | CHEMBL612545 | 7 | Mus musculus, Homo sapiens, None | 7 | CHEMBL1293255, CHEMBL1293231, CHEMBL1293224, CHEMBL3577, CHEMBL2093861, CHEMBL612545 | 15-hydroxyprostaglandin dehydrogenase [NAD+], Nuclear receptor ROR-gamma, Unchecked, Microtubule-associated protein tau, Menin/Histone-lysine N-methyltransferase MLL, Aldehyde dehydrogenase 1A1 | CC1CC2OC2/C=C\C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 111 | CHEMBL1801950 | | 5.92 | CHEMBL396 | 7 | Homo sapiens | 7 | CHEMBL5776, CHEMBL614697, CHEMBL396, CHEMBL387, CHEMBL5533, CHEMBL384, CHEMBL613977 | HT-29, NCI-H460, MDA-MB-435, MCF7, Nuclear factor NF-kappa-B p65 subunit, SF-268, Mitogen-activated protein kinase kinase kinase 7 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O |
| 112 | CHEMBL471474 | HYPOTHEMYCIN | 7.48 | CHEMBL5776 | 7 | Homo sapiens | 7 | CHEMBL5776, CHEMBL2366275, CHEMBL396, CHEMBL387, CHEMBL614925, CHEMBL384, CHEMBL613977 | HT-29, SK-OV-3, COLO-829, NCI-H460, MCF7, SF-268, Mitogen-activated protein kinase kinase kinase 7 | COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O |
| 113 | CHEMBL3087769 | | 5.36 | CHEMBL387 | 7 | Homo sapiens, None | 7 | CHEMBL614039, CHEMBL3879801, CHEMBL1075592, CHEMBL613508, CHEMBL396, CHEMBL399, CHEMBL387 | SW1990, NCI-H460, DU-145, HeLa, NON-PROTEIN TARGET, MCF7, Huh-7 | C[C@H]1CCC[C@H](SC[C@@H](O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1 |
| 114 | CHEMBL1668417 | | 5.21 | CHEMBL397 | 7 | Homo sapiens | 7 | CHEMBL2007, CHEMBL1955, CHEMBL1936, CHEMBL1974, CHEMBL279, CHEMBL397 | Vascular endothelial growth factor receptor 3, Stem cell growth factor receptor, Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, Platelet-derived growth factor receptor alpha, Jurkat | COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O |
| 115 | CHEMBL1668413 | | 5.85 | CHEMBL2007 | 7 | Homo sapiens | 7 | CHEMBL2007, CHEMBL1955, CHEMBL1936, CHEMBL1974, CHEMBL279, CHEMBL397 | Vascular endothelial growth factor receptor 3, Stem cell growth factor receptor, Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, Platelet-derived growth factor receptor alpha, Jurkat | COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O |
| 116 | CHEMBL3087767 | | 5.42 | CHEMBL396 | 7 | Homo sapiens, None | 7 | CHEMBL614039, CHEMBL3879801, CHEMBL1075592, CHEMBL613508, CHEMBL399, CHEMBL387, CHEMBL396 | SW1990, NCI-H460, DU-145, HeLa, NON-PROTEIN TARGET, MCF7, Huh-7 | COC(=O)[C@H](O)CS[C@H]1CCC[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 |
| 117 | CHEMBL2436595 | | 8.36 | CHEMBL325 | 7 | Homo sapiens, None | 7 | CHEMBL3192, CHEMBL3879801, CHEMBL1865, CHEMBL1937, CHEMBL2716, CHEMBL1829, CHEMBL325 | Histone deacetylase 3, Histone deacetylase 1, NON-PROTEIN TARGET, Histone deacetylase 8, Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 7 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 118 | CHEMBL1526429 | | 5.6 | CHEMBL3622,CHEMBL3622 | 7 | Homo sapiens | 7 | CHEMBL340, CHEMBL1963, CHEMBL3622 | Thyroid stimulating hormone receptor, Cytochrome P450 3A4, Cytochrome P450 2C19 | CO[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C |
| 119 | CHEMBL1338329 | | 5.5 | CHEMBL340,CHEMBL340,CHEMBL340 | 7 | Homo sapiens | 7 | CHEMBL3577, CHEMBL340 | Cytochrome P450 3A4, Aldehyde dehydrogenase 1A1 | CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C |
| 120 | CHEMBL3087768 | | 5.34 | CHEMBL396 | 7 | Homo sapiens, None | 7 | CHEMBL614039, CHEMBL3879801, CHEMBL1075592, CHEMBL613508, CHEMBL399, CHEMBL387, CHEMBL396 | SW1990, NCI-H460, DU-145, HeLa, NON-PROTEIN TARGET, MCF7, Huh-7 | CC(=O)OCCOC(=O)[C@@H](CS[C@H]1CCC[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1)OC(C)=O |
| 121 | CHEMBL3951940 | | 8.66 | CHEMBL2095194 | 6 | Homo sapiens, None | 6 | CHEMBL2820, CHEMBL204, CHEMBL2095194, CHEMBL612545, CHEMBL2319, CHEMBL244 | Coagulation factor X, Kallikrein 1, Coagulation factor XI, Unchecked, Thrombin, Coagulation factor VII/tissue factor | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3ccnn3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 122 | CHEMBL300004 | | 8.47 | CHEMBL2203,CHEMBL5306 | 6 | Oryctolagus cuniculus, Homo sapiens | 6 | CHEMBL5306, CHEMBL2203, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 123 | CHEMBL2011789 | METACRIDAMIDE A | 5.21 | CHEMBL614058,CHEMBL614058 | 6 | Homo sapiens, None | 6 | CHEMBL3879801, CHEMBL614058, CHEMBL387 | NON-PROTEIN TARGET, Caco-2, MCF7 | CC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)/C(C)=C/[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)[C@H](OC(C)=O)/C(C)=C/[C@@H]1C |
| 124 | CHEMBL379989 | RHIZOXIN | 6.82 | CHEMBL612851,CHEMBL612545 | 6 | Homo sapiens, None, Trypanosoma brucei brucei | 6 | CHEMBL614628, CHEMBL395, CHEMBL612545, CHEMBL612851, CHEMBL614818 | Unchecked, HepG2, HEK293, Raji, Trypanosoma brucei brucei | CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1 |
| 125 | CHEMBL584166 | | 9.74 | CHEMBL612545 | 6 | Hepatitis C virus, None | 6 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 126 | CHEMBL1672587 | | 10.4 | CHEMBL379 | 6 | Hepatitis C virus, None | 6 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 127 | CHEMBL3628319 | | 8.52 | CHEMBL394 | 6 | Homo sapiens, None | 6 | CHEMBL3192, CHEMBL394, CHEMBL613984, CHEMBL3879801, CHEMBL1865, CHEMBL325 | Histone deacetylase 1, NON-PROTEIN TARGET, HCT-116, Histone deacetylase 8, Histone deacetylase 6, IGROV-1 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1 |
| 128 | CHEMBL1591189 | | 6.4 | CHEMBL1293224 | 6 | Homo sapiens | 6 | CHEMBL1293224, CHEMBL289, CHEMBL1963, CHEMBL3622 | Thyroid stimulating hormone receptor, Microtubule-associated protein tau, Cytochrome P450 2D6, Cytochrome P450 2C19 | Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@H]2C)cc1 |
| 129 | CHEMBL3930523 | | 8.6 | CHEMBL2095194,CHEMBL3991 | 6 | Homo sapiens, None | 6 | CHEMBL612545, CHEMBL2319, CHEMBL3991, CHEMBL244, CHEMBL2095194 | Coagulation factor VII/tissue factor, Unchecked, Coagulation factor VII, Coagulation factor X, Kallikrein 1 | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C(=O)N(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 130 | CHEMBL223238 | NEOPELTOLIDE | 9.25 | CHEMBL612558 | 6 | Homo sapiens, None | 6 | CHEMBL392, CHEMBL612545, CHEMBL612558 | Unchecked, ADMET, A549 | CCC[C@@H]1C[C@H](OC)C[C@H](C)C[C@@H]2C[C@@H](OC(=O)/C=C\CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2 |
| 131 | CHEMBL3628322 | | 7.52 | CHEMBL394 | 6 | Homo sapiens, None | 6 | CHEMBL3192, CHEMBL394, CHEMBL613984, CHEMBL3879801, CHEMBL1865, CHEMBL325 | Histone deacetylase 1, NON-PROTEIN TARGET, HCT-116, Histone deacetylase 8, Histone deacetylase 6, IGROV-1 | CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1 |
| 132 | CHEMBL3628320 | | 7.55 | CHEMBL394 | 6 | Homo sapiens, None | 6 | CHEMBL3192, CHEMBL394, CHEMBL613984, CHEMBL3879801, CHEMBL1865, CHEMBL325 | Histone deacetylase 1, NON-PROTEIN TARGET, HCT-116, Histone deacetylase 8, Histone deacetylase 6, IGROV-1 | CCCCCCCCSSCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1 |
| 133 | CHEMBL3126413 | | 8.47 | CHEMBL614392 | 6 | Homo sapiens, None | 6 | CHEMBL612558, CHEMBL3879801, CHEMBL399, CHEMBL614392, CHEMBL612545, CHEMBL614879 | RKO, Unchecked, HeLa, NON-PROTEIN TARGET, HaCaT, ADMET | CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H](NC(=O)c2ccccc2)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C |
| 134 | CHEMBL1328576 | | 8.1 | CHEMBL4372 | 6 | Bacillus anthracis, Homo sapiens | 6 | CHEMBL4372, CHEMBL1963, CHEMBL340 | Thyroid stimulating hormone receptor, Anthrax lethal factor, Cytochrome P450 3A4 | CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O |
| 135 | CHEMBL27424 | | 8.22 | CHEMBL5306,CHEMBL5306 | 6 | Oryctolagus cuniculus | 6 | CHEMBL5306, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC |
| 136 | CHEMBL510416 | | 5.54 | CHEMBL379,CHEMBL379 | 6 | Hepatitis C virus | 6 | CHEMBL379 | Hepatitis C virus | C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(OCC)OCC |
| 137 | CHEMBL27419 | | 8.05 | CHEMBL5306,CHEMBL5306 | 6 | Oryctolagus cuniculus | 6 | CHEMBL5306, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC |
| 138 | CHEMBL1628277 | | 8.47 | CHEMBL2203 | 6 | Oryctolagus cuniculus, Homo sapiens, None | 6 | CHEMBL3879801, CHEMBL5306, CHEMBL2203 | NON-PROTEIN TARGET, Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@H]1C |
| 139 | CHEMBL26966 | | 8.5 | CHEMBL5306,CHEMBL5306 | 6 | Oryctolagus cuniculus | 6 | CHEMBL5306, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 140 | CHEMBL265495 | | 8.42 | CHEMBL5306,CHEMBL5306 | 6 | Oryctolagus cuniculus | 6 | CHEMBL5306, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC |
| 141 | CHEMBL45053 | | 8.2 | CHEMBL2996 | 6 | Homo sapiens | 6 | CHEMBL2996, CHEMBL3616, CHEMBL3582, CHEMBL3045, CHEMBL3920 | Protein kinase C delta, Protein kinase C epsilon, Protein kinase C beta, Protein kinase C eta, Protein kinase C theta | CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)CCO[C@H](C(C)(C)C)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3 |
| 142 | CHEMBL2063085 | | 10.7 | CHEMBL612545 | 6 | Hepatitis C virus, None | 6 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCC/C=C/c1nc3ccccc3cc1O2)C(=O)NS(=O)(=O)C1CC1 |
| 143 | CHEMBL2063086 | | 10.7 | CHEMBL612545 | 6 | Hepatitis C virus, None | 6 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCCCc1nc3ccccc3cc1O2)C(=O)NS(=O)(=O)C1CC1 |
| 144 | CHEMBL2063087 | | 10.7 | CHEMBL612545 | 6 | Hepatitis C virus, None | 6 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1 |
| 145 | CHEMBL2206977 | | 10.0 | CHEMBL612545 | 6 | Hepatitis C virus, None | 6 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCc4csc(C)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 146 | CHEMBL3736342 | | 8.16 | CHEMBL1865 | 6 | Homo sapiens, None | 6 | CHEMBL3192, CHEMBL612545, CHEMBL1865, CHEMBL387, CHEMBL392, CHEMBL325 | Unchecked, Histone deacetylase 1, A549, MCF7, Histone deacetylase 8, Histone deacetylase 6 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 147 | CHEMBL455735 | | 8.39 | CHEMBL2111429 | 6 | Homo sapiens | 6 | CHEMBL3192, CHEMBL2111429, CHEMBL1865, CHEMBL614805, CHEMBL613508, CHEMBL614923 | Histone deacetylase (HDAC1 and HDAC2), Histone deacetylase 6, SK-MES-1, DU-145, NCI-H69, Histone deacetylase 8 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 148 | CHEMBL506834 | | 7.86 | CHEMBL2111429 | 6 | Homo sapiens | 6 | CHEMBL3192, CHEMBL2111429, CHEMBL1865, CHEMBL614805, CHEMBL613508, CHEMBL614923 | Histone deacetylase (HDAC1 and HDAC2), Histone deacetylase 6, SK-MES-1, DU-145, NCI-H69, Histone deacetylase 8 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 149 | CHEMBL115263 | | 8.82 | CHEMBL3332 | 6 | Homo sapiens, Sus scrofa | 6 | CHEMBL280, CHEMBL4073, CHEMBL4588, CHEMBL3332, CHEMBL372, CHEMBL333 | Matrix metalloproteinase-2, Matrix metalloproteinase 8, ADAM17, Matrix metalloproteinase 13, Matrix metalloproteinase 7, Homo sapiens | NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1 |
| 150 | CHEMBL194426 | | 8.76 | CHEMBL614075,CHEMBL614075 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | C/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2C[C@@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1 |
| 151 | CHEMBL2206970 | | 10.52 | CHEMBL612545 | 6 | Hepatitis C virus, None | 6 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(=O)OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 152 | CHEMBL364897 | | 8.05 | CHEMBL614075,CHEMBL614075 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | C/C(=C\c1cccc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 153 | CHEMBL3310505 | | 9.2 | CHEMBL2878 | 6 | Mus musculus, Homo sapiens | 6 | CHEMBL2093865, CHEMBL1163125, CHEMBL1865, CHEMBL325, CHEMBL2878 | Histone deacetylase 6, Histone deacetylase, Bromodomain-containing protein 4, Histone deacetylase 1 | C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O |
| 154 | CHEMBL193425 | | 9.82 | CHEMBL614075,CHEMBL613858,CHEMBL614075,CHEMBL613858 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | C/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 155 | CHEMBL85011 | | 7.58 | CHEMBL3879801 | 6 | None, Rattus norvegicus | 6 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL612545, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, Unchecked, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 156 | CHEMBL1396368 | | 5.6 | CHEMBL3622 | 6 | Homo sapiens | 6 | CHEMBL1293226, CHEMBL340, CHEMBL3577, CHEMBL3622 | Cytochrome P450 3A4, Lysine-specific demethylase 4D-like, Cytochrome P450 2C19, Aldehyde dehydrogenase 1A1 | C=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@H]23 |
| 157 | CHEMBL1399925 | | 5.75 | CHEMBL1293232 | 6 | Mus musculus, Homo sapiens, None, Saccharomyces cerevisiae | 6 | CHEMBL1293232, CHEMBL612545, CHEMBL361, CHEMBL1293235, CHEMBL1293231 | Nuclear receptor ROR-gamma, Unchecked, Survival motor neuron protein, Saccharomyces cerevisiae, Prelamin-A/C | CC1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 |
| 158 | CHEMBL2373603 | | 6.9 | CHEMBL4372 | 6 | Bacillus anthracis, Homo sapiens | 6 | CHEMBL1293256, CHEMBL3356, CHEMBL4372, CHEMBL3251 | Anthrax lethal factor, Nuclear factor NF-kappa-B p105 subunit, Thrombopoietin, Cytochrome P450 1A2 | C[C@H]1CCC/C=C/[C@@H]2C[C@@H](O)C[C@]2(O)C/C=C\C(=O)O1 |
| 159 | CHEMBL1668414 | | 7.06 | CHEMBL2007 | 6 | Homo sapiens | 6 | CHEMBL2007, CHEMBL1955, CHEMBL1936, CHEMBL1974, CHEMBL397 | Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 3, Platelet-derived growth factor receptor alpha, Jurkat, Stem cell growth factor receptor | COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O |
| 160 | CHEMBL1668416 | | 5.06 | CHEMBL397 | 6 | Homo sapiens | 6 | CHEMBL279, CHEMBL2007, CHEMBL1936, CHEMBL1974, CHEMBL397 | Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, Platelet-derived growth factor receptor alpha, Jurkat, Stem cell growth factor receptor | COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O |
| 161 | CHEMBL1436532 | | 7.45 | CHEMBL1293224 | 6 | Homo sapiens | 6 | CHEMBL1293224, CHEMBL340, CHEMBL289, CHEMBL3622 | Cytochrome P450 3A4, Microtubule-associated protein tau, Cytochrome P450 2D6, Cytochrome P450 2C19 | C[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC1=O |
| 162 | CHEMBL3622729 | | 8.56 | CHEMBL325 | 6 | Homo sapiens | 6 | CHEMBL3192, CHEMBL5103, CHEMBL1865, CHEMBL1937, CHEMBL1829, CHEMBL325 | Histone deacetylase 3, Histone deacetylase 6, Histone deacetylase 1, Histone deacetylase 8, Histone deacetylase 2, Histone deacetylase 10 | C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O |
| 163 | CHEMBL1329568 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 6 | Homo sapiens | 6 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@@H]1COC(=O)[C@@H](C)COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C |
| 164 | CHEMBL1524593 | | 5.6 | CHEMBL3397,CHEMBL3397 | 6 | Bacillus subtilis, Homo sapiens | 6 | CHEMBL3397, CHEMBL340, CHEMBL1293248 | Cytochrome P450 3A4, Cytochrome P450 2C9, 4'-phosphopantetheinyl transferase ffp | CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]1C |
| 165 | CHEMBL4065225 | | 5.44 | CHEMBL612545 | 6 | | 6 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)OC(c2cccc(Cl)c2)CCCCCONC(=O)CC[C@@H](C=O)NC1=O |
| 166 | CHEMBL3622727 | | 8.66 | CHEMBL325 | 6 | Homo sapiens | 6 | CHEMBL3192, CHEMBL5103, CHEMBL1865, CHEMBL1937, CHEMBL1829, CHEMBL325 | Histone deacetylase 3, Histone deacetylase 6, Histone deacetylase 1, Histone deacetylase 8, Histone deacetylase 2, Histone deacetylase 10 | C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O |
| 167 | CHEMBL1801948 | | 6.12 | CHEMBL5533 | 6 | Homo sapiens | 6 | CHEMBL614697, CHEMBL396, CHEMBL387, CHEMBL5533, CHEMBL384, CHEMBL613977 | HT-29, NCI-H460, MDA-MB-435, MCF7, Nuclear factor NF-kappa-B p65 subunit, SF-268 | C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(O)cc(O)c2C(=O)O1 |
| 168 | CHEMBL473392 | ROBOTNIKININ | 5.51 | CHEMBL5602,CHEMBL5602,CHEMBL5602,CHEMBL612545 | 6 | Mus musculus, Homo sapiens, None | 6 | CHEMBL5387, CHEMBL612545, CHEMBL5602 | Unchecked, Sonic hedgehog protein | O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 |
| 169 | CHEMBL196234 | | 9.1 | CHEMBL613858,CHEMBL613858 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | CSc1nc(/C=C(\C)[C@@H]2C[C@@H]3C[C@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O2)cs1 |
| 170 | CHEMBL1337128 | | 6.1 | CHEMBL3622,CHEMBL3622 | 6 | Homo sapiens | 6 | CHEMBL340, CHEMBL3577, CHEMBL3622 | Cytochrome P450 3A4, Cytochrome P450 2C19, Aldehyde dehydrogenase 1A1 | CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C |
| 171 | CHEMBL196498 | | 8.46 | CHEMBL614075,CHEMBL614075 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | CSc1nc(/C=C(\C)[C@@H]2C[C@@H]3C[C@@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O2)cs1 |
| 172 | CHEMBL194251 | | 8.3 | CHEMBL613858,CHEMBL613858 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[C@@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1 |
| 173 | CHEMBL1361449 | | 5.85 | CHEMBL1293224 | 6 | Homo sapiens | 6 | CHEMBL1293224, CHEMBL340, CHEMBL3622 | Cytochrome P450 3A4, Microtubule-associated protein tau, Cytochrome P450 2C19 | CO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C |
| 174 | CHEMBL194867 | | 9.6 | CHEMBL614075,CHEMBL614075 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 175 | CHEMBL3628323 | | 6.29 | CHEMBL394 | 6 | Homo sapiens, None | 6 | CHEMBL3192, CHEMBL394, CHEMBL613984, CHEMBL3879801, CHEMBL1865, CHEMBL325 | Histone deacetylase 1, NON-PROTEIN TARGET, HCT-116, Histone deacetylase 8, Histone deacetylase 6, IGROV-1 | CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2cn(C)cn2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1 |
| 176 | CHEMBL196586 | | 8.33 | CHEMBL613858,CHEMBL613858 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1 |
| 177 | CHEMBL516093 | BEAUVERIOLIDE I | 6.22 | CHEMBL612545,CHEMBL3879850,CHEMBL2782 | 6 | Homo sapiens, None, Chlorocebus aethiops | 6 | CHEMBL4465, CHEMBL612545, CHEMBL2782, CHEMBL3879854, CHEMBL3879850 | Unchecked, Sterol O-acyltransferase 1, Acyl coenzyme A:cholesterol acyltransferase 2, Acyl coenzyme A:cholesterol acyltransferase 1, Sterol O-acyltransferase 2 | CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1 |
| 178 | CHEMBL372255 | | 8.05 | CHEMBL614075,CHEMBL614075 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | CSc1nc(/C=C(\C)[C@@H]2C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 |
| 179 | CHEMBL435745 | | 9.22 | CHEMBL614075,CHEMBL614075 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | C/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2C[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1 |
| 180 | CHEMBL4065146 | | 5.68 | CHEMBL612545 | 6 | | 6 | CHEMBL612545 | Unchecked | O=C[C@@H]1CCC(=O)NCCCCCC(c2cccc(Cl)c2)OC(=O)N[C@@H](CC2CCCCC2)C(=O)N1 |
| 181 | CHEMBL196415 | | 9.7 | CHEMBL614075,CHEMBL613858,CHEMBL614075,CHEMBL613858 | 6 | Homo sapiens | 6 | CHEMBL614075, CHEMBL614509, CHEMBL613858 | 1A9, 1A9/ptx-10, 1A9/ptx-22 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(CF)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 182 | CHEMBL1774625 | | 7.17 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 183 | CHEMBL46053 | | 7.19 | CHEMBL2996 | 5 | Homo sapiens | 5 | CHEMBL2996, CHEMBL3920, CHEMBL3582, CHEMBL3045 | Protein kinase C delta, Protein kinase C epsilon, Protein kinase C beta, Protein kinase C theta | CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3 |
| 184 | CHEMBL1774632 | | 6.95 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 185 | CHEMBL436840 | SYMPLOCAMIDE A | 7.54 | CHEMBL3879801 | 5 | Plasmodium falciparum, Homo sapiens, None | 5 | CHEMBL3879801, CHEMBL612545, CHEMBL364, CHEMBL396 | Unchecked, NON-PROTEIN TARGET, Plasmodium falciparum, NCI-H460 | CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(OC)c(Br)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 186 | CHEMBL1774297 | | 5.7 | CHEMBL612888 | 5 | Toxoplasma gondii | 5 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(Cc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 187 | CHEMBL2203324 | | 9.4 | CHEMBL379 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4cc(OC)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 188 | CHEMBL1774631 | | 7.0 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 189 | CHEMBL2436596 | | 7.3 | CHEMBL1865 | 5 | Homo sapiens, None | 5 | CHEMBL1829, CHEMBL3879801, CHEMBL1865, CHEMBL325, CHEMBL1937 | Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 3, NON-PROTEIN TARGET, Histone deacetylase 1 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(co3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O |
| 190 | CHEMBL1557202 | | 5.5 | CHEMBL1293235 | 5 | Mus musculus, Homo sapiens | 5 | CHEMBL1293235, CHEMBL1293231, CHEMBL340 | Nuclear receptor ROR-gamma, Cytochrome P450 3A4, Prelamin-A/C | CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@H](O)[C@]1(C)O |
| 191 | CHEMBL1774637 | | 6.75 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 192 | CHEMBL599874 | | 8.91 | CHEMBL612545 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCC1)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 193 | CHEMBL1774292 | | 6.3 | CHEMBL612888,CHEMBL612888 | 5 | Toxoplasma gondii | 5 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 194 | CHEMBL504859 | ZYGOSPORAMIDE | 5.6 | CHEMBL392 | 5 | Homo sapiens | 5 | CHEMBL400, CHEMBL392, CHEMBL394, CHEMBL613977, CHEMBL614908 | SF-268, MDA-MB-231, HCT-116, SF-295, A549 | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)NC1=O |
| 195 | CHEMBL599873 | | 10.05 | CHEMBL612545 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCc3cccc4c3CN(C4)C(=O)O2)CCC1)C(=O)NS(=O)(=O)C1CC1 |
| 196 | CHEMBL605613 | | 10.0 | CHEMBL612545 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCc3cccc4c3CN(C4)C(=O)O2)CC1)C(=O)NS(=O)(=O)C1CC1 |
| 197 | CHEMBL3092224 | | 6.69 | CHEMBL614919 | 5 | Homo sapiens, None | 5 | CHEMBL400, CHEMBL614919, CHEMBL3879801, CHEMBL614181 | MRC5, NON-PROTEIN TARGET, SK-MEL-28, MDA-MB-231 | CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H]5C=CC(=O)[C@]6(COC(=O)CC/C=C/CCC(=O)O5)[C@H]4CC[C@@]32C)OC1=O |
| 198 | CHEMBL1315430 | | 8.25 | CHEMBL1293235 | 5 | Mus musculus, Homo sapiens | 5 | CHEMBL1075138, CHEMBL1293235, CHEMBL1293231, CHEMBL340 | Nuclear receptor ROR-gamma, Cytochrome P450 3A4, Tyrosyl-DNA phosphodiesterase 1, Prelamin-A/C | CCC1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)C(C)O2)C(C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@@](C)(O)CC(C)C(=O)[C@@H](C)C(O)[C@]1(C)O |
| 199 | CHEMBL3956096 | | 10.22 | CHEMBL2095194 | 5 | Homo sapiens, None | 5 | CHEMBL2319, CHEMBL4444, CHEMBL2095194, CHEMBL612545, CHEMBL244 | Coagulation factor VII/tissue factor, Vitamin K-dependent protein C, Coagulation factor X, Kallikrein 1, Unchecked | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCCCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
| 200 | CHEMBL605620 | | 10.22 | CHEMBL612545 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 201 | CHEMBL316640 | CRYPTOPHYCIN 52 | 10.81 | CHEMBL3879801 | 5 | Homo sapiens, None | 5 | CHEMBL372, CHEMBL382, CHEMBL3879801 | Homo sapiens, NON-PROTEIN TARGET, CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 202 | CHEMBL3984725 | | 9.66 | CHEMBL2095194 | 5 | Homo sapiens, None | 5 | CHEMBL2319, CHEMBL4444, CHEMBL2095194, CHEMBL612545, CHEMBL244 | Coagulation factor VII/tissue factor, Vitamin K-dependent protein C, Coagulation factor X, Kallikrein 1, Unchecked | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
| 203 | CHEMBL1515216 | | 5.85 | CHEMBL1947 | 5 | Mus musculus, Homo sapiens | 5 | CHEMBL1075138, CHEMBL2524, CHEMBL1293231, CHEMBL1947 | Nuclear receptor ROR-gamma, Alpha-galactosidase A, Tyrosyl-DNA phosphodiesterase 1, Thyroid hormone receptor beta-1 | CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)C(C(C)C)O2)OC1=O |
| 204 | CHEMBL589395 | | 9.74 | CHEMBL612545 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 205 | CHEMBL603171 | | 9.35 | CHEMBL612545 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 206 | CHEMBL1774633 | | 7.14 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 207 | CHEMBL1214759 | | 8.11 | CHEMBL2093865 | 5 | Plasmodium falciparum, Homo sapiens, None | 5 | CHEMBL2093865, CHEMBL3192, CHEMBL612545, CHEMBL5541, CHEMBL1865 | Histone deacetylase 8, Unchecked, Histone deacetylase, Histone deacetylase 6 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 208 | CHEMBL553338 | | 6.94 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 209 | CHEMBL3736314 | | 8.43 | CHEMBL1865 | 5 | Homo sapiens | 5 | CHEMBL392, CHEMBL3192, CHEMBL1865, CHEMBL325, CHEMBL387 | Histone deacetylase 6, MCF7, Histone deacetylase 8, Histone deacetylase 1, A549 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccc(-c4cn(CCCCCCC(=O)NO)nn4)c3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 210 | CHEMBL1214760 | | 8.99 | CHEMBL2093865 | 5 | Plasmodium falciparum, Homo sapiens, None | 5 | CHEMBL2093865, CHEMBL3192, CHEMBL612545, CHEMBL5541, CHEMBL1865 | Histone deacetylase 8, Unchecked, Histone deacetylase, Histone deacetylase 6 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 211 | CHEMBL553184 | | 7.01 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 212 | CHEMBL1774640 | | 6.68 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CCOC(=O)CCN(CCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C)C(=O)Nc1ccc2ccccc2c1 |
| 213 | CHEMBL539222 | | 7.21 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 214 | CHEMBL1774641 | | 7.41 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCN(CCC(N)=O)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 215 | CHEMBL1774638 | | 6.9 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCN(CCC#N)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 216 | CHEMBL562773 | | 7.32 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 217 | CHEMBL446811 | | 7.04 | CHEMBL2111429 | 5 | Homo sapiens | 5 | CHEMBL2111429, CHEMBL614923, CHEMBL3192, CHEMBL613508, CHEMBL614805 | Histone deacetylase 8, DU-145, NCI-H69, SK-MES-1, Histone deacetylase (HDAC1 and HDAC2) | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 218 | CHEMBL1774630 | | 7.48 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 219 | CHEMBL498908 | | 7.43 | CHEMBL2111429 | 5 | Homo sapiens | 5 | CHEMBL2111429, CHEMBL614923, CHEMBL3192, CHEMBL613508, CHEMBL614805 | Histone deacetylase 8, DU-145, NCI-H69, SK-MES-1, Histone deacetylase (HDAC1 and HDAC2) | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 220 | CHEMBL1774639 | | 7.19 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCN(CCC#N)C(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 221 | CHEMBL553625 | | 6.9 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 222 | CHEMBL555663 | | 7.09 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 223 | CHEMBL600077 | | 10.3 | CHEMBL612545 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 224 | CHEMBL1214763 | | 7.66 | CHEMBL612545 | 5 | Plasmodium falciparum, Homo sapiens, None | 5 | CHEMBL2093865, CHEMBL3192, CHEMBL612545, CHEMBL5541, CHEMBL1865 | Histone deacetylase 8, Unchecked, Histone deacetylase, Histone deacetylase 6 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 225 | CHEMBL557551 | | 7.09 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 226 | CHEMBL1774584 | | 6.91 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2ccc(Cl)cc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O |
| 227 | CHEMBL1774628 | | 7.38 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 228 | CHEMBL1774629 | | 7.62 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 229 | CHEMBL1774636 | | 7.0 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 230 | CHEMBL1214762 | | 7.76 | CHEMBL612545 | 5 | None, Homo sapiens, Plasmodium falciparum | 5 | CHEMBL5541, CHEMBL3192, CHEMBL612545, CHEMBL1865, CHEMBL2093865 | Histone deacetylase 8, Unchecked, Histone deacetylase, Histone deacetylase 6 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 231 | CHEMBL1172449 | CYANOPEPTOLIN 1020 | 9.17 | CHEMBL612545 | 5 | Homo sapiens, None | 5 | CHEMBL612545, CHEMBL2820, CHEMBL1801 | Coagulation factor XI, Unchecked, Plasminogen | CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 232 | CHEMBL1774635 | | 7.28 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 233 | CHEMBL532024 | | 6.78 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 234 | CHEMBL1214761 | | 7.74 | CHEMBL612545 | 5 | None, Homo sapiens, Plasmodium falciparum | 5 | CHEMBL5541, CHEMBL3192, CHEMBL612545, CHEMBL1865, CHEMBL2093865 | Histone deacetylase 8, Unchecked, Histone deacetylase, Histone deacetylase 6 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 235 | CHEMBL1774634 | | 6.99 | CHEMBL364 | 5 | Homo sapiens, Plasmodium falciparum | 5 | CHEMBL614245, CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 236 | CHEMBL603170 | | 10.4 | CHEMBL612545 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 237 | CHEMBL605825 | | 10.05 | CHEMBL612545 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCc3cccc4c3CN(C4)C(=O)O2)CCCC1)C(=O)NS(=O)(=O)C1CC1 |
| 238 | CHEMBL1975251 | | 9.7 | CHEMBL614481 | 5 | Mus musculus, Homo sapiens, None | 5 | CHEMBL384, CHEMBL614481, CHEMBL398, CHEMBL381 | HT-29, B16, KB, DA-3 cell line | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 |
| 239 | CHEMBL211372 | | 8.72 | CHEMBL228 | 5 | Homo sapiens | 5 | CHEMBL228, CHEMBL238, CHEMBL222 | Dopamine transporter, Serotonin transporter, Norepinephrine transporter | CN1C2CCC1C1COC(=O)CCCCCCCCC(=O)Nc3ccc(cc3)C1C2 |
| 240 | CHEMBL1334658 | | 5.6 | CHEMBL3622,CHEMBL3622 | 5 | Homo sapiens | 5 | CHEMBL340, CHEMBL3622 | Cytochrome P450 3A4, Cytochrome P450 2C19 | CO[C@@H]1COC(=O)C/C=C\[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C |
| 241 | CHEMBL315575 | | 7.89 | CHEMBL3014 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCN(C)CC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 242 | CHEMBL83069 | | 8.21 | CHEMBL3879801 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 243 | CHEMBL313587 | | 8.01 | CHEMBL3879801 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NC2CCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 244 | CHEMBL83305 | | 7.29 | CHEMBL3879801 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)Nc2cccnc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 245 | CHEMBL146250 | | 8.8 | CHEMBL325 | 5 | Homo sapiens | 5 | CHEMBL3524, CHEMBL1865, CHEMBL325, CHEMBL1937 | Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 4, Histone deacetylase 1 | C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O |
| 246 | CHEMBL1384853 | | 5.34 | CHEMBL612545 | 5 | | 5 | CHEMBL612545, CHEMBL2362975 | No relevant target, Unchecked | COc1cc(OCC(=O)NC(C)C)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2 |
| 247 | CHEMBL82750 | | 6.89 | CHEMBL3879801 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCOCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 248 | CHEMBL314705 | | 7.7 | CHEMBL3879801 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 249 | CHEMBL298167 | | 8.0 | CHEMBL4588 | 5 | Homo sapiens | 5 | CHEMBL321, CHEMBL283, CHEMBL332, CHEMBL333, CHEMBL4588 | Matrix metalloproteinase-2, Matrix metalloproteinase 3, Matrix metalloproteinase-1, Matrix metalloproteinase 8, Matrix metalloproteinase 9 | CNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1 |
| 250 | CHEMBL385359 | | 7.16 | CHEMBL238 | 5 | Homo sapiens | 5 | CHEMBL228, CHEMBL238, CHEMBL222 | Dopamine transporter, Serotonin transporter, Norepinephrine transporter | CN1C2CCC1C1COC(=O)CCCCCCC(=O)Nc3ccc(cc3)C1C2 |
| 251 | CHEMBL1554887 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 5 | Homo sapiens | 5 | CHEMBL1963, CHEMBL340 | Thyroid stimulating hormone receptor, Cytochrome P450 3A4 | CO[C@H]1COC(=O)C/C=C\[C@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C |
| 252 | CHEMBL84714 | | 6.62 | CHEMBL3879801 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | COC(=O)CNC(=O)CO/N=C1\C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 |
| 253 | CHEMBL3126833 | | 9.7 | CHEMBL325 | 5 | Mus musculus, Homo sapiens | 5 | CHEMBL3524, CHEMBL1865, CHEMBL325, CHEMBL2878 | Histone deacetylase 6, Histone deacetylase 4, Histone deacetylase 1 | CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2 |
| 254 | CHEMBL214209 | | 8.42 | CHEMBL238 | 5 | Homo sapiens | 5 | CHEMBL228, CHEMBL238, CHEMBL222 | Dopamine transporter, Serotonin transporter, Norepinephrine transporter | CN1C2CCC1C1COC(=O)CCCCCC(=O)Nc3ccc(cc3)C1C2 |
| 255 | CHEMBL379333 | | 6.8 | CHEMBL238 | 5 | Homo sapiens | 5 | CHEMBL228, CHEMBL238, CHEMBL222 | Dopamine transporter, Serotonin transporter, Norepinephrine transporter | CN1C2CCC1C1COC(=O)CCC(=O)CCC(=O)Nc3ccc(cc3)C1C2 |
| 256 | CHEMBL1325775 | | 6.2 | CHEMBL2903 | 5 | Homo sapiens | 5 | CHEMBL2093861, CHEMBL2903, CHEMBL340 | Arachidonate 15-lipoxygenase, Menin/Histone-lysine N-methyltransferase MLL, Cytochrome P450 3A4 | CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](OC)[C@H](C)COC(=O)CCC[C@H]1C |
| 257 | CHEMBL1485069 | | 5.4 | CHEMBL289,CHEMBL289 | 5 | Homo sapiens | 5 | CHEMBL4040, CHEMBL289, CHEMBL1963, CHEMBL3356 | Thyroid stimulating hormone receptor, MAP kinase ERK2, Cytochrome P450 2D6, Cytochrome P450 1A2 | CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C\[C@H]1C |
| 258 | CHEMBL378243 | | 6.77 | CHEMBL238 | 5 | Homo sapiens | 5 | CHEMBL228, CHEMBL238, CHEMBL222 | Dopamine transporter, Serotonin transporter, Norepinephrine transporter | CN1C2CCC1C1COC(=O)CCSCCC(=O)Nc3ccc(cc3)C1C2 |
| 259 | CHEMBL1530445 | | 8.6 | CHEMBL3622,CHEMBL3622 | 5 | Homo sapiens | 5 | CHEMBL340, CHEMBL3622 | Cytochrome P450 3A4, Cytochrome P450 2C19 | CO[C@@H]1COC(=O)CCC[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@H]1C |
| 260 | CHEMBL1552529 | | 5.8 | CHEMBL3622,CHEMBL3622 | 5 | Homo sapiens | 5 | CHEMBL340, CHEMBL3622 | Cytochrome P450 3A4, Cytochrome P450 2C19 | CO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@H]1C |
| 261 | CHEMBL404204 | MONOCILLIN III | 6.52 | CHEMBL613977 | 5 | None, Homo sapiens, Human herpesvirus 1 | 5 | CHEMBL613977, CHEMBL612545, CHEMBL396, CHEMBL387, CHEMBL377 | SF-268, Human herpesvirus 1, MCF7, Unchecked, NCI-H460 | C[C@@H]1C[C@H]2O[C@@H]2CC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1 |
| 262 | CHEMBL2269362 | (5S,8R,13S,16R)-(-)-PYRENOPHOROL | 5.24 | CHEMBL612545 | 5 | Mus musculus, Homo sapiens, None | 5 | CHEMBL1615322, CHEMBL612545, CHEMBL1293231 | Nuclear receptor ROR-gamma, Unchecked, microRNA 21 | C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 |
| 263 | CHEMBL4105086 | | 5.85 | CHEMBL612545 | 5 | | 5 | CHEMBL612545 | Unchecked | C[C@H]1CCC/C=C/C(=O)c2c(cc(O)c(Cl)c2O)CC(=O)O1 |
| 264 | CHEMBL3900166 | | 9.85 | CHEMBL2095194 | 5 | Homo sapiens, None | 5 | CHEMBL2319, CHEMBL4444, CHEMBL2095194, CHEMBL612545, CHEMBL244 | Coagulation factor VII/tissue factor, Vitamin K-dependent protein C, Coagulation factor X, Kallikrein 1, Unchecked | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
| 265 | CHEMBL1554070 | | 5.9 | CHEMBL1963,CHEMBL1963 | 5 | Homo sapiens | 5 | CHEMBL1963, CHEMBL340 | Thyroid stimulating hormone receptor, Cytochrome P450 3A4 | Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C\[C@H]2C)cc1 |
| 266 | CHEMBL3622731 | | 7.67 | CHEMBL325 | 5 | Homo sapiens | 5 | CHEMBL1829, CHEMBL5103, CHEMBL1865, CHEMBL325, CHEMBL1937 | Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 10, Histone deacetylase 3, Histone deacetylase 1 | C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O |
| 267 | CHEMBL311607 | | 7.37 | CHEMBL3014 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)Nc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 268 | CHEMBL2436594 | | 6.92 | CHEMBL3879801 | 5 | Homo sapiens, None | 5 | CHEMBL1829, CHEMBL3879801, CHEMBL1865, CHEMBL325, CHEMBL1937 | NON-PROTEIN TARGET, Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1, Histone deacetylase 6 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 269 | CHEMBL556318 | | 10.4 | CHEMBL379,CHEMBL612545 | 5 | Hepatitis C virus, None | 5 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 270 | CHEMBL313882 | | 8.24 | CHEMBL3879801 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NC2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 271 | CHEMBL3967204 | | 9.14 | CHEMBL2095194 | 5 | Homo sapiens, None | 5 | CHEMBL2319, CHEMBL4444, CHEMBL2095194, CHEMBL612545, CHEMBL244 | Coagulation factor VII/tissue factor, Vitamin K-dependent protein C, Coagulation factor X, Kallikrein 1, Unchecked | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(c4nnn[nH]4)CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
| 272 | CHEMBL401180 | | 7.57 | CHEMBL4822,CHEMBL4822 | 5 | Homo sapiens | 5 | CHEMBL2525, CHEMBL2581, CHEMBL4822 | Beta-secretase 1, Cathepsin D, Beta secretase 2 | C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O |
| 273 | CHEMBL3775684 | | 7.33 | CHEMBL3879801 | 5 | Homo sapiens, None | 5 | CHEMBL3879801, CHEMBL612545, CHEMBL612558, CHEMBL385 | Unchecked, K562, NON-PROTEIN TARGET, ADMET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(=O)OC)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 |
| 274 | CHEMBL3934882 | | 7.82 | CHEMBL2319 | 5 | Homo sapiens | 5 | CHEMBL204, CHEMBL4444, CHEMBL2095194, CHEMBL2319, CHEMBL244 | Kallikrein 1, Coagulation factor VII/tissue factor, Vitamin K-dependent protein C, Coagulation factor X, Thrombin | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
| 275 | CHEMBL3220169 | | 4.97 | CHEMBL614917 | 5 | Homo sapiens, None | 5 | CHEMBL614177, CHEMBL3879801, CHEMBL390, CHEMBL614917, CHEMBL387 | MOLT-4, PC-3, MCF7, SK-MEL-2, NON-PROTEIN TARGET | CC(=O)O[C@H]1/C=C/C[C@@H](/C(C)=C/C=C/CC[C@H]2O[C@@H]2C[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCC[C@@]1(C)O |
| 276 | CHEMBL3126418 | | 7.64 | CHEMBL399 | 5 | Homo sapiens, None | 5 | CHEMBL614917, CHEMBL612545, CHEMBL399, CHEMBL3879801 | Unchecked, HeLa, NON-PROTEIN TARGET, SK-MEL-2 | CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN1CCCC1 |
| 277 | CHEMBL3942944 | | 8.06 | CHEMBL2095194 | 5 | Homo sapiens, None | 5 | CHEMBL612545, CHEMBL2319, CHEMBL2820, CHEMBL244, CHEMBL2095194 | Coagulation factor VII/tissue factor, Unchecked, Coagulation factor X, Coagulation factor XI, Kallikrein 1 | COC(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
| 278 | CHEMBL3935309 | | 8.26 | CHEMBL2095194 | 5 | Homo sapiens, None | 5 | CHEMBL612545, CHEMBL2319, CHEMBL2820, CHEMBL244, CHEMBL2095194 | Coagulation factor VII/tissue factor, Unchecked, Coagulation factor X, Coagulation factor XI, Kallikrein 1 | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(OC(F)(F)F)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 279 | CHEMBL1527579 | | 5.5 | CHEMBL289,CHEMBL289 | 5 | Homo sapiens | 5 | CHEMBL289, CHEMBL340 | Cytochrome P450 3A4, Cytochrome P450 2D6 | CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C |
| 280 | CHEMBL3622730 | | 6.8 | CHEMBL325 | 5 | Homo sapiens | 5 | CHEMBL1829, CHEMBL5103, CHEMBL1865, CHEMBL325, CHEMBL1937 | Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 10, Histone deacetylase 3, Histone deacetylase 1 | C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O |
| 281 | CHEMBL3774991 | | 7.1 | CHEMBL612545 | 5 | Homo sapiens, None | 5 | CHEMBL3879801, CHEMBL612545, CHEMBL612558, CHEMBL385 | Unchecked, K562, NON-PROTEIN TARGET, ADMET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 |
| 282 | CHEMBL3809472 | | 7.46 | CHEMBL2319 | 5 | Homo sapiens | 5 | CHEMBL2095194, CHEMBL2319, CHEMBL2820, CHEMBL244, CHEMBL2095204 | Coagulation factor XI, Coagulation factor VII/tissue factor, Coagulation factor X, Kallikrein 1, Trypsin | Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)OCCc4ccc3cc4)ccc12 |
| 283 | CHEMBL1453872 | | 5.5 | CHEMBL340,CHEMBL340,CHEMBL340 | 5 | Homo sapiens | 5 | CHEMBL3356, CHEMBL3577, CHEMBL340 | Cytochrome P450 3A4, Aldehyde dehydrogenase 1A1, Cytochrome P450 1A2 | CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@@H]1C |
| 284 | CHEMBL380056 | | 7.03 | CHEMBL228 | 5 | Homo sapiens | 5 | CHEMBL228, CHEMBL238, CHEMBL222 | Dopamine transporter, Serotonin transporter, Norepinephrine transporter | CN1CCCCCCCCCC(=O)OCC2C(CC3CCC2N3C)c2ccc1cc2 |
| 285 | CHEMBL453207 | LYNGBYABELLIN A | 7.66 | CHEMBL399 | 5 | Homo sapiens, None, Cryptococcus neoformans | 5 | CHEMBL384, CHEMBL612545, CHEMBL365, CHEMBL399 | HT-29, HeLa, Filobasidiella neoformans, Unchecked | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)c2csc(n2)[C@H](C(C)(C)O)OC(=O)C(C)(C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 |
| 286 | CHEMBL315521 | | 7.24 | CHEMBL3879801 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | COc1ccc(NC(=O)CO/N=C2\C=C\C=C/[C@H]3O[C@@H]3C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3C2)cc1 |
| 287 | CHEMBL85730 | | 7.77 | CHEMBL3014 | 5 | None, Rattus norvegicus | 5 | CHEMBL613518, CHEMBL614741, CHEMBL3879801, CHEMBL3014 | NRK, Tyrosine-protein kinase SRC, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NCC2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 288 | CHEMBL1397858 | | 5.6 | CHEMBL3622,CHEMBL3622 | 5 | Homo sapiens | 5 | CHEMBL340, CHEMBL3622 | Cytochrome P450 3A4, Cytochrome P450 2C19 | CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C |
| 289 | CHEMBL3808853 | | 8.22 | CHEMBL2319 | 5 | Homo sapiens | 5 | CHEMBL2095194, CHEMBL2319, CHEMBL2820, CHEMBL244, CHEMBL2095204 | Coagulation factor XI, Coagulation factor VII/tissue factor, Coagulation factor X, Kallikrein 1, Trypsin | CC1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2 |
| 290 | CHEMBL3808399 | | 7.6 | CHEMBL2319 | 5 | Homo sapiens | 5 | CHEMBL204, CHEMBL2095194, CHEMBL2319, CHEMBL2820, CHEMBL244 | Coagulation factor XI, Coagulation factor VII/tissue factor, Coagulation factor X, Thrombin, Kallikrein 1 | C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2 |
| 291 | CHEMBL1437314 | | 5.5 | CHEMBL3622,CHEMBL3577 | 5 | Homo sapiens | 5 | CHEMBL340, CHEMBL3577, CHEMBL3622 | Cytochrome P450 3A4, Cytochrome P450 2C19, Aldehyde dehydrogenase 1A1 | Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1 |
| 292 | CHEMBL1173195 | | 8.33 | CHEMBL325 | 5 | Homo sapiens | 5 | CHEMBL1829, CHEMBL1865, CHEMBL3524, CHEMBL325 | Histone deacetylase 6, Histone deacetylase 4, Histone deacetylase 3, Histone deacetylase 1 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nc(cs2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 293 | CHEMBL407426 | | 5.66 | CHEMBL614697 | 4 | Homo sapiens | 4 | CHEMBL614697 | MDA-MB-435 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CC/C=C/COC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C |
| 294 | CHEMBL507308 | PUNICAFOLIN | 5.4 | CHEMBL2093867,CHEMBL2094266 | 4 | Homo sapiens, Rattus norvegicus, Human immunodeficiency virus 1 | 4 | CHEMBL378, CHEMBL2093867, CHEMBL2094266 | Protein kinase C (PKC), Human immunodeficiency virus 1 | O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]2OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 |
| 295 | CHEMBL165020 | | 10.11 | CHEMBL614328 | 4 | Homo sapiens | 4 | CHEMBL2095182, CHEMBL613829, CHEMBL394, CHEMBL614328 | NCI/ADR-RES, MCF7S, Tubulin, HCT-116 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccc(C(=O)c4ccccc4)cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 296 | CHEMBL2206983 | | 10.1 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1ccc3c(c1)c(cc1nccn13)O2)C(=O)NS(=O)(=O)C1CC1 |
| 297 | CHEMBL2206974 | | 10.4 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 298 | CHEMBL2206969 | | 10.05 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(NC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 299 | CHEMBL572996 | | 7.24 | CHEMBL5306,CHEMBL3879801,CHEMBL5306 | 4 | Oryctolagus cuniculus, Homo sapiens, None | 4 | CHEMBL240, CHEMBL3879801, CHEMBL5306 | NON-PROTEIN TARGET, Motilin receptor, HERG | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 300 | CHEMBL554992 | HANTUPEPTIN A | 7.5 | CHEMBL614177,CHEMBL614177 | 4 | Homo sapiens | 4 | CHEMBL614177, CHEMBL387 | MOLT-4, MCF7 | C#CCCC[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)C1C |
| 301 | CHEMBL1404947 | | 5.5 | CHEMBL340,CHEMBL340,CHEMBL340 | 4 | Homo sapiens | 4 | CHEMBL1293227, CHEMBL340 | Cytochrome P450 3A4, Ubiquitin carboxyl-terminal hydrolase 2 | CO[C@@H]1C[C@H](O[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)C[C@@H](N(C)C)[C@@H]3OC(C)=O)[C@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](C)OC(=O)[C@@H]2C)O[C@H](C)[C@@H]1OC(C)=O |
| 302 | CHEMBL2206982 | | 10.4 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc4nccn4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 303 | CHEMBL2206975 | | 10.05 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 304 | CHEMBL1326015 | | 5.4 | CHEMBL1293227 | 4 | Homo sapiens | 4 | CHEMBL1293227, CHEMBL340 | Cytochrome P450 3A4, Ubiquitin carboxyl-terminal hydrolase 2 | CO[C@@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O |
| 305 | CHEMBL2106399 | KITASAMYCIN | 6.2 | CHEMBL319 | 4 | None, Rattus norvegicus | 4 | CHEMBL612545, CHEMBL319 | Alpha-1a adrenergic receptor, Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O |
| 306 | CHEMBL2106399 | KITASAMYCIN | 6.2 | CHEMBL319 | 4 | None, Rattus norvegicus | 4 | CHEMBL612545, CHEMBL319 | Alpha-1a adrenergic receptor, Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O |
| 307 | CHEMBL1357195 | | 8.8 | CHEMBL1293235 | 4 | Homo sapiens | 4 | CHEMBL1293235, CHEMBL340 | Cytochrome P450 3A4, Prelamin-A/C | CO[C@H]1C[C@@H](O[C@H]2[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)C[C@@H](N(C)C)[C@@H]3O)[C@H]2C)O[C@@H](C)[C@H]1O |
| 308 | CHEMBL2206973 | | 10.15 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(O)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 309 | CHEMBL224345 | PAECILODEPSIPEPTIDE A | 5.31 | CHEMBL364,CHEMBL612856 | 4 | None, Homo sapiens, Plasmodium falciparum K1, Plasmodium falciparum | 4 | CHEMBL398, CHEMBL364, CHEMBL612856, CHEMBL612558 | Plasmodium falciparum (isolate K1 / Thailand), KB, Plasmodium falciparum, ADMET | CC(C)=CCOc1ccc(C[C@H]2NC(=O)[C@@H](C)NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)OC2=O)cc1 |
| 310 | CHEMBL1811934 | SHIZUKAOL H | 8.48 | CHEMBL378 | 4 | Human immunodeficiency virus 1 | 4 | CHEMBL378 | Human immunodeficiency virus 1 | COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)/C=C(\C)COC(=O)[C@@H](O)CC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 |
| 311 | CHEMBL3235373 | | 6.21 | CHEMBL2367131 | 4 | Plasmodium falciparum NF54, Trypanosoma cruzi, Trypanosoma brucei rhodesiense, Rattus norvegicus | 4 | CHEMBL612348, CHEMBL2367131, CHEMBL368, CHEMBL614793 | Plasmodium falciparum NF54, L6, Trypanosoma cruzi, Trypanosoma brucei rhodesiense | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H](C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O |
| 312 | CHEMBL584549 | 3 9-DIHYDRO-N-DESMETHYL-N-ISOPROPYLERYTHROMYCIN A | 8.0 | CHEMBL240 | 4 | Oryctolagus cuniculus, Homo sapiens, None | 4 | CHEMBL240, CHEMBL3879801, CHEMBL5306 | NON-PROTEIN TARGET, Motilin receptor, HERG | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 313 | CHEMBL362592 | | 8.35 | CHEMBL2525 | 4 | Homo sapiens | 4 | CHEMBL2525, CHEMBL4822 | Beta-secretase 1, Beta secretase 2 | CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C |
| 314 | CHEMBL1672607 | | 10.3 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCCCCc1cc(OC)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 315 | CHEMBL1672610 | | 10.7 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 316 | CHEMBL281952 | | 6.81 | CHEMBL2203,CHEMBL5306 | 4 | Oryctolagus cuniculus, Homo sapiens | 4 | CHEMBL5306, CHEMBL2203 | Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)C3(O2)O[C@]1(C)[C@H](O)[C@H]3C |
| 317 | CHEMBL4065704 | | 5.09 | CHEMBL612545 | 4 | | 4 | CHEMBL612545 | Unchecked | C=C1NCC(C)C(CCC(C)C(=O)/C=C/C(C)=C/CCC(C)CCCCCC)OC(=O)C(CCC(N)=O)NC(=O)C(C)CNC1=O |
| 318 | CHEMBL3895930 | | 8.36 | CHEMBL2095194 | 4 | Homo sapiens | 4 | CHEMBL4444, CHEMBL2095194, CHEMBL2319, CHEMBL244 | Coagulation factor VII/tissue factor, Vitamin K-dependent protein C, Coagulation factor X, Kallikrein 1 | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCOCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
| 319 | CHEMBL114878 | | 8.34 | CHEMBL3332 | 4 | Homo sapiens, Sus scrofa | 4 | CHEMBL3332, CHEMBL372, CHEMBL4393, CHEMBL4588 | Matrix metalloproteinase 8, Matrix metalloproteinase 12, Homo sapiens, ADAM17 | O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1 |
| 320 | CHEMBL2206978 | | 10.05 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCc4csc(C)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 321 | CHEMBL2206980 | | 10.52 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCc4ncn(C)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 322 | CHEMBL396293 | | 5.72 | CHEMBL365 | 4 | Candida albicans, Cryptococcus neoformans, Mycobacterium intracellulare, Aspergillus fumigatus | 4 | CHEMBL365, CHEMBL363, CHEMBL366, CHEMBL612640 | Candida albicans, Filobasidiella neoformans, Mycobacterium intracellulare, Aspergillus fumigatus | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)OC(C)=O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| 323 | CHEMBL4062982 | | 8.52 | CHEMBL612545 | 4 | | 4 | CHEMBL612545 | Unchecked | CC(/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)C/C=C(\C)C[C@@H]1C)=C\[C@@H](C)C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O |
| 324 | CHEMBL2206965 | | 10.15 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(-c4cccc(OC)c4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 325 | CHEMBL1436441 | | 5.5 | CHEMBL340,CHEMBL340,CHEMBL340 | 4 | Homo sapiens | 4 | CHEMBL3356, CHEMBL340 | Cytochrome P450 3A4, Cytochrome P450 1A2 | CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](OCc2ccccc2)/C=C\[C@@H]1C |
| 326 | CHEMBL388681 | | 5.72 | CHEMBL365 | 4 | Candida albicans, Cryptococcus neoformans, Mycobacterium intracellulare, Aspergillus fumigatus | 4 | CHEMBL365, CHEMBL363, CHEMBL366, CHEMBL612640 | Candida albicans, Filobasidiella neoformans, Mycobacterium intracellulare, Aspergillus fumigatus | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2cccs2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| 327 | CHEMBL2371448 | | 7.26 | CHEMBL389 | 4 | Mus musculus, Homo sapiens | 4 | CHEMBL384, CHEMBL389 | HT-29, P388 | Cc1c2oc3c(C)c4oc(CC(=O)NCCCCN)nc4c(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 328 | CHEMBL2371444 | | 7.17 | CHEMBL384 | 4 | Mus musculus, Homo sapiens, Rattus norvegicus | 4 | CHEMBL384, CHEMBL389, CHEMBL376 | HT-29, Rattus norvegicus, P388 | Cc1c2oc3c(C)c4oc(-c5ccccc5)nc4c(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 329 | CHEMBL2369146 | | 7.62 | CHEMBL386 | 4 | Mus musculus | 4 | CHEMBL386 | L1210 | Cc1c2oc3c(C)c(OCC4CO4)cc(C(=O)N[C@@H]4C(=O)N[C@@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H]2C)c(N)c1=O |
| 330 | CHEMBL2371447 | | 7.92 | CHEMBL389 | 4 | Mus musculus, Homo sapiens | 4 | CHEMBL384, CHEMBL389 | HT-29, P388 | Cc1c2oc3c(C)c(O)c(N)c(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 331 | CHEMBL558355 | | 6.97 | CHEMBL364,CHEMBL364 | 4 | Homo sapiens, Plasmodium falciparum | 4 | CHEMBL614245, CHEMBL364 | Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 332 | CHEMBL1774627 | | 6.98 | CHEMBL364 | 4 | Homo sapiens, Plasmodium falciparum | 4 | CHEMBL614245, CHEMBL364 | Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 333 | CHEMBL553183 | | 6.92 | CHEMBL364 | 4 | Homo sapiens, Plasmodium falciparum | 4 | CHEMBL614245, CHEMBL364 | Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 334 | CHEMBL1774626 | | 6.77 | CHEMBL364 | 4 | Homo sapiens, Plasmodium falciparum | 4 | CHEMBL614245, CHEMBL364 | Plasmodium falciparum, THP-1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 335 | CHEMBL12282 | | 9.97 | CHEMBL3066 | 4 | Homo sapiens, Rattus norvegicus | 4 | CHEMBL3066, CHEMBL2456, CHEMBL1855 | Luteinizing hormone/Choriogonadotropin receptor, Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C |
| 336 | CHEMBL2206964 | | 10.15 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(-c4ccc(OC)cc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 337 | CHEMBL2206966 | | 10.05 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(-c4ccccc4OC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 338 | CHEMBL4073729 | | 7.2 | CHEMBL612545 | 4 | | 4 | CHEMBL612545 | Unchecked | CC(/C=C/C[C@@H](C)/C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)C/C=C(\C)C[C@@H]1C)=C\[C@H](O)[C@@H](O)C[C@H](C)O |
| 339 | CHEMBL3823642 | | 10.4 | CHEMBL379 | 4 | Hepatitis C virus | 4 | CHEMBL379 | Hepatitis C virus | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5c[nH]c([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OC/C=C/CCCO7)n5)cc4)cc3c2)[nH]1)C(C)C |
| 340 | CHEMBL1773086 | | 6.22 | CHEMBL612888,CHEMBL612888 | 4 | Toxoplasma gondii | 4 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 341 | CHEMBL1241239 | CONCANAMYCIN A | 8.35 | CHEMBL364 | 4 | Plasmodium falciparum | 4 | CHEMBL364 | Plasmodium falciparum | C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C |
| 342 | CHEMBL2206972 | | 9.92 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(NC4CCCCC4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 343 | CHEMBL2206963 | | 10.3 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 344 | CHEMBL2206967 | | 9.74 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(-c4ccc(F)cc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 345 | CHEMBL1774451 | | 6.22 | CHEMBL612888 | 4 | Toxoplasma gondii | 4 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(C)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 346 | CHEMBL403894 | | 9.0 | CHEMBL612545 | 4 | | 4 | CHEMBL612545 | Unchecked | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)COS(=O)(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N1C2=O |
| 347 | CHEMBL2206971 | | 10.15 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N4CCCCC4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 348 | CHEMBL2206976 | | 10.3 | CHEMBL612545 | 4 | Hepatitis C virus, None | 4 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OC4CCCC4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 349 | CHEMBL1774453 | | 6.22 | CHEMBL612888,CHEMBL612888 | 4 | Toxoplasma gondii | 4 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CC2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 350 | CHEMBL1774452 | | 6.3 | CHEMBL612888 | 4 | Toxoplasma gondii | 4 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 351 | CHEMBL3352927 | | 5.75 | CHEMBL3879801 | 4 | | 4 | CHEMBL3879801 | NON-PROTEIN TARGET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 |
| 352 | CHEMBL1643633 | 11BETA-METHOXYCURVULARIN | 5.75 | CHEMBL612794 | 4 | Homo sapiens, None | 4 | CHEMBL612794, CHEMBL612545, CHEMBL385, CHEMBL397 | Unchecked, K562, U-937, Jurkat | CO[C@@H]1CCC[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 |
| 353 | CHEMBL325421 | | 8.43 | CHEMBL3332 | 4 | Homo sapiens, Sus scrofa | 4 | CHEMBL3332, CHEMBL321, CHEMBL372, CHEMBL333 | Matrix metalloproteinase-2, Homo sapiens, ADAM17, Matrix metalloproteinase 9 | O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1 |
| 354 | CHEMBL1513824 | | 5.3 | CHEMBL340,CHEMBL340,CHEMBL340 | 4 | Homo sapiens | 4 | CHEMBL3397, CHEMBL340 | Cytochrome P450 3A4, Cytochrome P450 2C9 | CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)COC(=O)C/C=C\[C@@H]1C |
| 355 | CHEMBL409855 | BEAUVERIOLIDE III | 6.4 | CHEMBL612545 | 4 | Homo sapiens, None, Chlorocebus aethiops | 4 | CHEMBL612545, CHEMBL2782, CHEMBL3879850 | Unchecked, Sterol O-acyltransferase 1, Acyl coenzyme A:cholesterol acyltransferase 1 | CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1 |
| 356 | CHEMBL488624 | | 5.75 | CHEMBL400,CHEMBL612589 | 4 | Mus musculus, Homo sapiens | 4 | CHEMBL400, CHEMBL612589 | 4T1, MDA-MB-231 | CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O |
| 357 | CHEMBL474321 | MIGRASTATIN | 5.34 | CHEMBL400 | 4 | Mus musculus, Homo sapiens | 4 | CHEMBL400, CHEMBL612589 | 4T1, MDA-MB-231 | CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O |
| 358 | CHEMBL3317818 | | 9.21 | CHEMBL325 | 4 | Homo sapiens | 4 | CHEMBL1829, CHEMBL3192, CHEMBL325, CHEMBL1937 | Histone deacetylase 8, Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | CC(C)(C)OC(=O)n1cnc(C[C@@H]2NC(=O)[C@]3(C)CSC(=N3)c3csc(n3)CNC(=O)C[C@@H](/C=C/CCS)OC2=O)c1 |
| 359 | CHEMBL84564 | | 7.08 | CHEMBL3879801 | 4 | None, Rattus norvegicus | 4 | CHEMBL613518, CHEMBL614741, CHEMBL3879801 | NRK, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NCCc2cccn2C)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 360 | CHEMBL261834 | 3-DEOXY-EPO A | 7.23 | CHEMBL387 | 4 | Homo sapiens, None | 4 | CHEMBL3879801, CHEMBL612545, CHEMBL394, CHEMBL387 | Unchecked, MCF7, HCT-116, NON-PROTEIN TARGET | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1 |
| 361 | CHEMBL411694 | 3-DEOXY-2,3-DIDEHYDRO-EPO A | 8.06 | CHEMBL387 | 4 | Homo sapiens, None | 4 | CHEMBL3879801, CHEMBL612545, CHEMBL394, CHEMBL387 | Unchecked, MCF7, HCT-116, NON-PROTEIN TARGET | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)/C=C/C(=O)O1 |
| 362 | CHEMBL3317817 | | 9.02 | CHEMBL325 | 4 | Homo sapiens | 4 | CHEMBL1829, CHEMBL3192, CHEMBL325, CHEMBL1937 | Histone deacetylase 8, Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 363 | CHEMBL419849 | | 6.54 | CHEMBL3879801 | 4 | None, Rattus norvegicus | 4 | CHEMBL613518, CHEMBL614741, CHEMBL3879801 | NRK, 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NCc2cccnc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 364 | CHEMBL2152380 | | 6.4 | CHEMBL6080 | 4 | Mus musculus | 4 | CHEMBL6080 | Smoothened homolog | O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cc2)COC1=O)NCc1ccc(Cl)cc1 |
| 365 | CHEMBL85010 | | 7.03 | CHEMBL3879801 | 4 | None, Rattus norvegicus | 4 | CHEMBL613518, CHEMBL614741, CHEMBL3879801 | NRK, 3Y1 cell line, NON-PROTEIN TARGET | CCOCCNC(=O)CO/N=C1\C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 |
| 366 | CHEMBL4061025 | | 8.8 | CHEMBL325 | 4 | Homo sapiens | 4 | CHEMBL1865, CHEMBL3524, CHEMBL325, CHEMBL1937 | Histone deacetylase 6, Histone deacetylase 2, Histone deacetylase 4, Histone deacetylase 1 | C/C=C1\NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CS)OC(=O)[C@H](C(C)C)NC1=O |
| 367 | CHEMBL1514135 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 4 | Homo sapiens | 4 | CHEMBL289, CHEMBL340 | Cytochrome P450 3A4, Cytochrome P450 2D6 | CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)COC(=O)C/C=C\[C@H]1C |
| 368 | CHEMBL1714012 | | 4.96 | CHEMBL612545 | 4 | None, Rattus norvegicus | 4 | CHEMBL614576, CHEMBL612545 | Unchecked, H9c2 | O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO |
| 369 | CHEMBL235082 | | 8.8 | CHEMBL325 | 4 | Homo sapiens | 4 | CHEMBL2093865, CHEMBL1865, CHEMBL325, CHEMBL387 | Histone deacetylase 6, Histone deacetylase 1, MCF7, Histone deacetylase | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O2 |
| 370 | CHEMBL1590173 | | 5.7 | CHEMBL289 | 4 | Homo sapiens | 4 | CHEMBL289, CHEMBL340 | Cytochrome P450 3A4, Cytochrome P450 2D6 | CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)CCC[C@@H]1C |
| 371 | CHEMBL1323656 | | 5.4 | CHEMBL3577,CHEMBL340,CHEMBL340,CHEMBL340 | 4 | Homo sapiens | 4 | CHEMBL3577, CHEMBL340 | Cytochrome P450 3A4, Aldehyde dehydrogenase 1A1 | CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](OC)[C@H](C)COC(=O)C/C=C\[C@H]1C |
| 372 | CHEMBL393360 | | 8.8 | CHEMBL325 | 4 | Homo sapiens | 4 | CHEMBL2093865, CHEMBL1865, CHEMBL325, CHEMBL387 | Histone deacetylase 6, Histone deacetylase 1, MCF7, Histone deacetylase | CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)CNC1=O |
| 373 | CHEMBL2323290 | | 6.05 | CHEMBL1829 | 4 | Homo sapiens | 4 | CHEMBL1829, CHEMBL1937, CHEMBL325, CHEMBL4145 | Histone deacetylase 2, Histone deacetylase 9, Histone deacetylase 3, Histone deacetylase 1 | CC(C)[C@@H]1NC(=O)Cn2cc(nn2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 374 | CHEMBL1551021 | | 5.5 | CHEMBL289 | 4 | Homo sapiens | 4 | CHEMBL289, CHEMBL340 | Cytochrome P450 3A4, Cytochrome P450 2D6 | C[C@@H]1/C=C\CC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2O)[C@H](C)/C=C\CC(=O)OC1 |
| 375 | CHEMBL2323286 | | 7.51 | CHEMBL1829 | 4 | Homo sapiens | 4 | CHEMBL1829, CHEMBL1937, CHEMBL325, CHEMBL4145 | Histone deacetylase 2, Histone deacetylase 9, Histone deacetylase 3, Histone deacetylase 1 | CC(C)[C@@H]1NC(=O)Cn2nnc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 376 | CHEMBL2323288 | | 6.19 | CHEMBL1829 | 4 | Homo sapiens | 4 | CHEMBL1829, CHEMBL1937, CHEMBL325, CHEMBL4145 | Histone deacetylase 2, Histone deacetylase 9, Histone deacetylase 3, Histone deacetylase 1 | CC(C)[C@@H]1NC(=O)Cn2nnnc2-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 377 | CHEMBL1668412 | | 5.92 | CHEMBL2007 | 4 | Homo sapiens | 4 | CHEMBL2007, CHEMBL1974, CHEMBL397 | Tyrosine-protein kinase receptor FLT3, Jurkat, Platelet-derived growth factor receptor alpha | COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O |
| 378 | CHEMBL393258 | LASIODIPLODIN | 4.7 | CHEMBL612794 | 4 | Homo sapiens, Spinacia oleracea | 4 | CHEMBL612794, CHEMBL612824 | Spinacia oleracea, U-937 | COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCC2 |
| 379 | CHEMBL1643634 | 11ALPHA-METHOXYCURVULARIN | 5.64 | CHEMBL397 | 4 | Homo sapiens, None | 4 | CHEMBL612794, CHEMBL612545, CHEMBL385, CHEMBL397 | Unchecked, K562, U-937, Jurkat | CO[C@H]1CCC[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 |
| 380 | CHEMBL1730563 | | 5.01 | CHEMBL612545 | 4 | | 4 | CHEMBL612545 | Unchecked | O=C1NC[C@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1 |
| 381 | CHEMBL3809352 | | 8.4 | CHEMBL2319 | 4 | Homo sapiens | 4 | CHEMBL204, CHEMBL2095194, CHEMBL2319, CHEMBL244 | Kallikrein 1, Coagulation factor VII/tissue factor, Coagulation factor X, Thrombin | C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2 |
| 382 | CHEMBL1796688 | SPIRUCHOSTATIN A | 8.48 | CHEMBL2093865 | 4 | Homo sapiens, None | 4 | CHEMBL2093865, CHEMBL394, CHEMBL3879801, CHEMBL613984 | IGROV-1, Histone deacetylase, HCT-116, NON-PROTEIN TARGET | C=C(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O |
| 383 | CHEMBL1736166 | | 5.29 | CHEMBL612545 | 4 | | 4 | CHEMBL612545, CHEMBL2362975 | No relevant target, Unchecked | O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO |
| 384 | CHEMBL400530 | | 8.7 | CHEMBL4822 | 4 | Homo sapiens | 4 | CHEMBL2525, CHEMBL2581, CHEMBL4822 | Beta-secretase 1, Cathepsin D, Beta secretase 2 | CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O |
| 385 | CHEMBL3352926 | | 6.68 | CHEMBL3879801 | 4 | | 4 | CHEMBL3879801 | NON-PROTEIN TARGET | C=C1/C=C/C(=O)N(C)CC(=O)NC(C(O)C(N)=O)C(=O)OC(C(C)CCCCCCCCCCCCC(C)C)C(C)C(=O)N1 |
| 386 | CHEMBL1414358 | | 5.6 | CHEMBL3577 | 4 | Homo sapiens | 4 | CHEMBL3577, CHEMBL340 | Cytochrome P450 3A4, Aldehyde dehydrogenase 1A1 | CO[C@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C |
| 387 | CHEMBL1730133 | | 4.96 | CHEMBL614576 | 4 | None, Rattus norvegicus | 4 | CHEMBL614576, CHEMBL612545 | Unchecked, H9c2 | CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O |
| 388 | CHEMBL432990 | | 9.19 | CHEMBL333 | 4 | Homo sapiens, Sus scrofa | 4 | CHEMBL3332, CHEMBL321, CHEMBL372, CHEMBL333 | Matrix metalloproteinase-2, Homo sapiens, ADAM17, Matrix metalloproteinase 9 | O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3c(F)cccc3F)cc2)[C@@H](C(=O)NO)CCCO1 |
| 389 | CHEMBL324550 | | 8.55 | CHEMBL3332 | 4 | Homo sapiens, Sus scrofa | 4 | CHEMBL3332, CHEMBL321, CHEMBL372, CHEMBL333 | Matrix metalloproteinase-2, Homo sapiens, ADAM17, Matrix metalloproteinase 9 | O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)[C@@H](C(=O)NO)CCCO1 |
| 390 | CHEMBL3901391 | | 9.64 | CHEMBL2095194,CHEMBL3991 | 4 | Homo sapiens | 4 | CHEMBL2095194, CHEMBL2319, CHEMBL3991 | Coagulation factor VII/tissue factor, Coagulation factor VII, Kallikrein 1 | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2ccnc(N)c2cc1F |
| 391 | CHEMBL3352928 | | 5.19 | CHEMBL3879801 | 4 | | 4 | CHEMBL3879801 | NON-PROTEIN TARGET | CC(C)CCCCCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@@H]([C@@H](O)C(N)=O)NC(=O)CN(C)C(=O)CCC(C)NC(=O)[C@H]1C |
| 392 | CHEMBL3352925 | | 6.52 | CHEMBL3879801 | 4 | | 4 | CHEMBL3879801 | NON-PROTEIN TARGET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 |
| 393 | CHEMBL3622728 | | 6.78 | CHEMBL325 | 4 | Homo sapiens | 4 | CHEMBL1829, CHEMBL5103, CHEMBL325, CHEMBL1937 | Histone deacetylase 2, Histone deacetylase 10, Histone deacetylase 3, Histone deacetylase 1 | C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O |
| 394 | CHEMBL3126417 | | 7.14 | CHEMBL612545 | 4 | Homo sapiens, None | 4 | CHEMBL614917, CHEMBL612545, CHEMBL399 | Unchecked, HeLa, SK-MEL-2 | CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN1CCOCC1 |
| 395 | CHEMBL3978562 | | 9.55 | CHEMBL2095194 | 4 | Homo sapiens | 4 | CHEMBL2095194, CHEMBL2319, CHEMBL2820, CHEMBL244 | Coagulation factor VII/tissue factor, Coagulation factor XI, Coagulation factor X, Kallikrein 1 | CCOP(=O)(O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
| 396 | CHEMBL323929 | | 8.42 | CHEMBL3332 | 4 | Homo sapiens, Sus scrofa | 4 | CHEMBL3332, CHEMBL321, CHEMBL372, CHEMBL333 | Matrix metalloproteinase-2, Homo sapiens, ADAM17, Matrix metalloproteinase 9 | CNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1 |
| 397 | CHEMBL3909009 | | 9.0 | CHEMBL2095194,CHEMBL3991 | 4 | Homo sapiens | 4 | CHEMBL2095194, CHEMBL2319, CHEMBL3991 | Coagulation factor VII/tissue factor, Coagulation factor VII, Kallikrein 1 | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c(N)nccc2c1 |
| 398 | CHEMBL4069575 | | 7.64 | CHEMBL3991 | 4 | Homo sapiens | 4 | CHEMBL2319, CHEMBL3991, CHEMBL244 | Coagulation factor VII, Coagulation factor X, Kallikrein 1 | CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1 |
| 399 | CHEMBL3410864 | | 4.46 | CHEMBL399 | 4 | Homo sapiens, None | 4 | CHEMBL392, CHEMBL3879801, CHEMBL612558, CHEMBL399 | HeLa, NON-PROTEIN TARGET, ADMET, A549 | COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3cccc([N+](=O)[O-])c3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 400 | CHEMBL2323289 | | 4.85 | CHEMBL1829 | 4 | Homo sapiens | 4 | CHEMBL1829, CHEMBL1937, CHEMBL325, CHEMBL4145 | Histone deacetylase 2, Histone deacetylase 9, Histone deacetylase 3, Histone deacetylase 1 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2cn(nn2)CC(=O)N[C@@H](C(C)C)C(=O)O1 |
| 401 | CHEMBL508049 | LYNGBYABELLIN B | 7.0 | CHEMBL612566 | 4 | Homo sapiens, None | 4 | CHEMBL384, CHEMBL612558, CHEMBL399, CHEMBL612566 | HT-29, HeLa, CA46, ADMET | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CSC(=N2)[C@H](C(C)(C)O)OC(=O)C(C)(C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 |
| 402 | CHEMBL288124 | | 5.27 | CHEMBL4302 | 4 | Homo sapiens | 4 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C |
| 403 | CHEMBL582439 | ZAMPANOLIDE | 8.37 | CHEMBL383 | 4 | Homo sapiens, None | 4 | CHEMBL614075, CHEMBL614004, CHEMBL3879801, CHEMBL383 | HL-60, NON-PROTEIN TARGET, 1A9, A2780 | C=C1C[C@H]2/C=C(\C)C[C@@H]([C@H](O)NC(=O)/C=C\C=C\C)OC(=O)/C=C/C=C(/C)CC(=O)/C=C/C[C@@H](C1)O2 |
| 404 | CHEMBL3410862 | | 4.26 | CHEMBL399 | 4 | Homo sapiens, None | 4 | CHEMBL392, CHEMBL612558, CHEMBL399, CHEMBL3879801 | HeLa, NON-PROTEIN TARGET, ADMET, A549 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3ccc(Br)cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 405 | CHEMBL85612 | | 7.0 | CHEMBL3879801 | 4 | None, Rattus norvegicus | 4 | CHEMBL613518, CHEMBL614741, CHEMBL3879801 | NRK, 3Y1 cell line, NON-PROTEIN TARGET | CCN(CC)c1ccc(NC(=O)CO/N=C2\C=C\C=C/[C@H]3O[C@@H]3C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3C2)cc1 |
| 406 | CHEMBL3410857 | | 5.0 | CHEMBL392 | 4 | Homo sapiens, None | 4 | CHEMBL392, CHEMBL612558, CHEMBL399, CHEMBL3879801 | HeLa, NON-PROTEIN TARGET, ADMET, A549 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3ccc([N+](=O)[O-])cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 407 | CHEMBL3410863 | | 4.96 | CHEMBL392 | 4 | Homo sapiens, None | 4 | CHEMBL392, CHEMBL3879801, CHEMBL612558, CHEMBL399 | HeLa, NON-PROTEIN TARGET, ADMET, A549 | COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3ccc([N+](=O)[O-])cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 408 | CHEMBL3410865 | | 4.89 | CHEMBL392 | 4 | Homo sapiens, None | 4 | CHEMBL392, CHEMBL3879801, CHEMBL612558, CHEMBL399 | HeLa, NON-PROTEIN TARGET, ADMET, A549 | COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3ccccc3[N+](=O)[O-])OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 409 | CHEMBL1594011 | | 5.85 | CHEMBL3577 | 4 | Homo sapiens | 4 | CHEMBL3577, CHEMBL340 | Cytochrome P450 3A4, Aldehyde dehydrogenase 1A1 | Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@@H]2C)cc1 |
| 410 | CHEMBL3823627 | | 6.42 | CHEMBL400,CHEMBL387 | 4 | Homo sapiens, None | 4 | CHEMBL400, CHEMBL3879801, CHEMBL614879, CHEMBL387 | RKO, NON-PROTEIN TARGET, MCF7, MDA-MB-231 | CC(=O)N[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(=O)/C=C/C=C(C)/C=C/[C@]2(C)CCC=C[C@@H]2/C=C(C)/C=C/[C@H]1C |
| 411 | CHEMBL1682468 | | 7.27 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(Cl)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 412 | CHEMBL1681796 | | 7.37 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cc(Cl)cc(Cl)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 413 | CHEMBL1682574 | | 6.93 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cccc(Cl)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 414 | CHEMBL1682593 | | 6.77 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(Br)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 415 | CHEMBL1682451 | | 7.19 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cccc3nsnc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 416 | CHEMBL1682465 | | 7.05 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccc3nsnc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 417 | CHEMBL1682578 | | 7.05 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(F)c(F)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 418 | CHEMBL1682597 | | 7.06 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2c(F)cccc2F)[C@H](C)[C@@H](O)[C@]1(C)O |
| 419 | CHEMBL1682459 | | 7.08 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(Cl)c(Cl)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 420 | CHEMBL3823434 | | 9.0 | CHEMBL379 | 3 | Hepatitis C virus | 3 | CHEMBL379 | Hepatitis C virus | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc3cc(-c4ccc5c(c4)OCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N4CCC[C@H]4c4ncc-5[nH]4)ccc3c2[nH]1)C(C)C |
| 421 | CHEMBL1682455 | | 7.13 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(F)c(F)c2F)[C@H](C)[C@@H](O)[C@]1(C)O |
| 422 | CHEMBL3735736 | | 8.05 | CHEMBL1865 | 3 | Homo sapiens | 3 | CHEMBL3192, CHEMBL1865, CHEMBL325 | Histone deacetylase 6, Histone deacetylase 8, Histone deacetylase 1 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 423 | CHEMBL3735212 | | 7.76 | CHEMBL1865 | 3 | Homo sapiens | 3 | CHEMBL3192, CHEMBL1865, CHEMBL325 | Histone deacetylase 6, Histone deacetylase 8, Histone deacetylase 1 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccc(-c4cn(CCCCCC(=O)NO)nn4)c3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 424 | CHEMBL437538 | | 7.92 | CHEMBL248 | 3 | Homo sapiens, Sus scrofa | 3 | CHEMBL2096984, CHEMBL248 | Leukocyte elastase, Pancreatic elastase | C/C=C1\NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)C(C)C)CCCNC(=O)Nc3cc(O)c(O)cc3C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O[C@H]2C)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
| 425 | CHEMBL3824087 | | 11.0 | CHEMBL379 | 3 | Hepatitis C virus | 3 | CHEMBL379 | Hepatitis C virus | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc3cc(-c4ccc(-c5c[nH]c([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OCCCCCCO7)n5)cc4)ccc3c2[nH]1)C(C)C |
| 426 | CHEMBL3822850 | | 11.0 | CHEMBL379 | 3 | Hepatitis C virus | 3 | CHEMBL379 | Hepatitis C virus | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc3cc(-c4ccc(-c5c[nH]c([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C/CO7)n5)cc4)ccc3c2[nH]1)C(C)C |
| 427 | CHEMBL1682716 | | 6.56 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 428 | CHEMBL1682609 | | 6.51 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cc(C)oc2C(F)(F)F)[C@H](C)[C@@H](O)[C@]1(C)O |
| 429 | CHEMBL1682729 | | 4.89 | CHEMBL364,CHEMBL364,CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2c(C)noc2C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 430 | CHEMBL1682460 | | 7.04 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(Cl)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 431 | CHEMBL1946562 | | 8.0 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CNc3ccnc4cc(Cl)ccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 432 | CHEMBL1682572 | | 6.94 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccc(F)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 433 | CHEMBL273275 | | 8.93 | CHEMBL3066 | 3 | Homo sapiens, Rattus norvegicus | 3 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 434 | CHEMBL1682604 | | 6.62 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCc2ccco2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 435 | CHEMBL1682575 | | 7.2 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(OC(F)F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 436 | CHEMBL1682598 | | 7.01 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(C#N)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 437 | CHEMBL1682456 | | 7.3 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(C#N)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 438 | CHEMBL1682458 | | 7.13 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 439 | CHEMBL1682454 | | 7.14 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cccc(C(F)(F)F)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 440 | CHEMBL1682446 | | 7.52 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccc(C(F)(F)F)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 441 | CHEMBL1682449 | | 7.46 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 442 | CHEMBL275935 | | 9.87 | CHEMBL2456 | 3 | Homo sapiens, Rattus norvegicus | 3 | CHEMBL3066, CHEMBL2456, CHEMBL1855 | Luteinizing hormone/Choriogonadotropin receptor, Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C |
| 443 | CHEMBL1682583 | | 7.14 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 444 | CHEMBL1682726 | | 5.68 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCN2CCOCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 445 | CHEMBL1682706 | | 6.73 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 446 | CHEMBL1682703 | | 6.39 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NCCc2cccs2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 447 | CHEMBL1682610 | | 6.48 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccsc2C(=O)OC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 448 | CHEMBL1682445 | | 7.43 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 449 | CHEMBL1682444 | | 7.37 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccc([N+](=O)[O-])c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 450 | CHEMBL1682590 | | 6.79 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cccc(F)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 451 | CHEMBL1682576 | | 6.91 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccccc2F)[C@H](C)[C@@H](O)[C@]1(C)O |
| 452 | CHEMBL1682712 | | 6.54 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NCc2ccco2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 453 | CHEMBL1492454 | | 4.9 | CHEMBL1293227 | 3 | Homo sapiens | 3 | CHEMBL1293227, CHEMBL340 | Cytochrome P450 3A4, Ubiquitin carboxyl-terminal hydrolase 2 | CCOC(=O)CCC(=O)O[C@H]1C(O[C@@H]2C(C)[C@H](O[C@H]3C[C@@](C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)[C@@](C)(O)C(O)[C@H](C)C(=O)C(C)C[C@]2(C)O)OC(C)CC1N(C)C |
| 454 | CHEMBL1682718 | | 6.1 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccnc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 455 | CHEMBL2206957 | | 8.15 | CHEMBL379 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4ccc(Cl)cc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 456 | CHEMBL1774623 | | 6.14 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 457 | CHEMBL1682724 | | 5.7 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CCNC(=O)NCCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 458 | CHEMBL1682730 | | 4.89 | CHEMBL364,CHEMBL364,CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCCl)[C@H](C)[C@@H](O)[C@]1(C)O |
| 459 | CHEMBL1682592 | | 6.76 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc3c(c2)OCO3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 460 | CHEMBL2206981 | | 8.96 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCc4ncco4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 461 | CHEMBL2206984 | | 8.77 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4ccccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 462 | CHEMBL2063081 | | 10.3 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1ccc3c(c1)c(nc1ccccc13)O2)C(=O)NS(=O)(=O)C1CC1 |
| 463 | CHEMBL2206960 | | 9.05 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4cc(F)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 464 | CHEMBL1774624 | | 6.01 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CCNC(=O)NCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 465 | CHEMBL2206958 | | 8.72 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4cc(C)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 466 | CHEMBL2041390 | | 7.6 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 467 | CHEMBL4101716 | | 6.19 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)N1 |
| 468 | CHEMBL4098570 | | 5.9 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@H]([C@@H](C)CCCCCC)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)N1 |
| 469 | CHEMBL4089929 | | 5.75 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@H]([C@H](C)CCCCCC)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)N1 |
| 470 | CHEMBL4071537 | | 6.06 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)N1 |
| 471 | CHEMBL1288513 | | 9.4 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)c1ccc2c(c1)B(O)OC2 |
| 472 | CHEMBL1288514 | | 9.22 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)c1ccc2c(c1)COB2O |
| 473 | CHEMBL1288515 | | 9.52 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)c1cccc2c1COB2O |
| 474 | CHEMBL2206959 | | 9.1 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4cc(C#N)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 475 | CHEMBL1355410 | | 4.5 | CHEMBL340,CHEMBL340 | 3 | Bacillus subtilis, Homo sapiens | 3 | CHEMBL340, CHEMBL1293248 | Cytochrome P450 3A4, 4'-phosphopantetheinyl transferase ffp | CCC1OC(=O)C(C)C(=O)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)C(C)(OC)C2(CCCn3cnc(-c4cccnc4)c3)CC(C)C(=O)C(C)C3N(C2)C(=O)O[C@]13C |
| 476 | CHEMBL1354988 | | 4.85 | CHEMBL1293235 | 3 | Homo sapiens, None | 3 | CHEMBL1293226, CHEMBL612545, CHEMBL1293235 | Unchecked, Lysine-specific demethylase 4D-like, Prelamin-A/C | CCC1OC(=O)C[C@H](O)C(C)[C@@H](O[C@@H]2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)/C=C/C(C)=C\[C@@H]1COC1OC(C)C(O)C(OC)C1OC |
| 477 | CHEMBL1682719 | | 6.43 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CCCCNC(=O)NCCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 478 | CHEMBL1774304 | | 5.3 | CHEMBL612888 | 3 | Toxoplasma gondii | 3 | CHEMBL612888 | Toxoplasma gondii | C=CO[C@]1(C)C[C@@H](C)CN(Cc2ccccc2)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O |
| 479 | CHEMBL2041387 | | 6.65 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CCCNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 480 | CHEMBL275467 | | 8.54 | CHEMBL3066 | 3 | Homo sapiens, Rattus norvegicus | 3 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 481 | CHEMBL3734952 | | 7.11 | CHEMBL1865 | 3 | Homo sapiens | 3 | CHEMBL3192, CHEMBL1865, CHEMBL325 | Histone deacetylase 6, Histone deacetylase 8, Histone deacetylase 1 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 482 | CHEMBL273440 | | 9.63 | CHEMBL3066 | 3 | Homo sapiens, Rattus norvegicus | 3 | CHEMBL3066, CHEMBL2456, CHEMBL1855 | Luteinizing hormone/Choriogonadotropin receptor, Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C |
| 483 | CHEMBL2206979 | | 8.7 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCc4csc(C(C)C)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 484 | CHEMBL1682717 | | 6.39 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC(C)(C)C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 485 | CHEMBL1682722 | | 6.31 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CCC(C)NC(=O)NCCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 486 | CHEMBL1682700 | | 6.69 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCCSC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 487 | CHEMBL1682721 | | 6.17 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NC2CC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 488 | CHEMBL1682708 | | 6.36 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 489 | CHEMBL1682701 | | 6.73 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CCCCNC(=S)NCCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 490 | CHEMBL1682714 | | 6.26 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cccs2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 491 | CHEMBL2206968 | | 7.57 | CHEMBL379 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(-c4cccnc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 492 | CHEMBL2063080 | | 10.3 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 493 | CHEMBL2204317 | | 10.54 | CHEMBL379 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | COc1cc2nc(-c3ccccc3)cc3c2cc1/C=C/CC(C)(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](CN2C1=O)O3 |
| 494 | CHEMBL1682707 | | 6.37 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 495 | CHEMBL1682713 | | 6.56 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | C=CCNC(=S)NCCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 496 | CHEMBL1682607 | | 6.97 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NC(=O)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 497 | CHEMBL1682464 | | 7.0 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(-n3cccn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 498 | CHEMBL1682606 | | 6.96 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 499 | CHEMBL540229 | | 6.59 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 500 | CHEMBL1945693 | | 6.46 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 501 | CHEMBL1682577 | | 6.9 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)N[C@H]2CCCC[C@H]2OCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 502 | CHEMBL1682603 | | 6.63 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 503 | CHEMBL2041385 | | 7.72 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CCCNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 504 | CHEMBL1682587 | | 6.84 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(OCc3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 505 | CHEMBL1682448 | | 7.26 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccc(-c3ccccc3)c2OC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 506 | CHEMBL1682589 | | 7.05 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(OCc3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 507 | CHEMBL1682447 | | 7.42 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NC(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 508 | CHEMBL563766 | | 6.94 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 509 | CHEMBL1682443 | | 7.5 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 510 | CHEMBL1682582 | | 6.86 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(OC)c(OC3CCCC3)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 511 | CHEMBL1682594 | | 6.76 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(N(C)C)c3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 512 | CHEMBL1682462 | | 7.32 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 513 | CHEMBL1682581 | | 6.86 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccccc2-c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 514 | CHEMBL1682585 | | 7.07 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NC2CCCCCCCCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 515 | CHEMBL1682588 | | 6.82 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCC23CC4CC(CC(C4)C2)C3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 516 | CHEMBL1682452 | | 7.28 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 517 | CHEMBL2041395 | | 7.31 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCN(C)Cc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 518 | CHEMBL1945161 | | 6.55 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]12C |
| 519 | CHEMBL427947 | | 6.45 | CHEMBL1293232 | 3 | Homo sapiens | 3 | CHEMBL1293232, CHEMBL1293224, CHEMBL1293236 | ATP-dependent DNA helicase Q1, Microtubule-associated protein tau, Survival motor neuron protein | Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O |
| 520 | CHEMBL1682573 | | 7.27 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cc(F)ccc2C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 521 | CHEMBL388682 | | 5.71 | CHEMBL365 | 3 | Candida albicans, Cryptococcus neoformans, Aspergillus fumigatus | 3 | CHEMBL365, CHEMBL363, CHEMBL366 | Candida albicans, Filobasidiella neoformans, Aspergillus fumigatus | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCCCCCC)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| 522 | CHEMBL1710965 | | 5.35 | CHEMBL612545 | 3 | Mus musculus, None | 3 | CHEMBL612545, CHEMBL5007 | Unchecked, Zinc finger protein GLI1 | O=C(N[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21 |
| 523 | CHEMBL3218172 | | 4.99 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\OCc5cc(OC)c(OC)c(OC)c5)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2cc(OC)c(OC)c(OC)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 524 | CHEMBL3218171 | | 5.41 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\OCc5cc(OC)c(OC)c(OC)c5)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCc2cc(OC)c(OC)c(OC)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 525 | CHEMBL3218170 | | 5.12 | CHEMBL398 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\OCc5ccccc5)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 526 | CHEMBL1923810 | | 5.76 | CHEMBL365 | 3 | Candida albicans, Cryptococcus neoformans, Aspergillus fumigatus | 3 | CHEMBL365, CHEMBL363, CHEMBL366 | Candida albicans, Filobasidiella neoformans, Aspergillus fumigatus | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2ccc(N3CCOCC3)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| 527 | CHEMBL3220395 | | 4.76 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCc2cc(OC)c(OC)c(OC)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 528 | CHEMBL1923809 | | 6.02 | CHEMBL365 | 3 | Candida albicans, Cryptococcus neoformans, Aspergillus fumigatus | 3 | CHEMBL365, CHEMBL363, CHEMBL366 | Candida albicans, Filobasidiella neoformans, Aspergillus fumigatus | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2ccc(F)c(C)c2)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| 529 | CHEMBL3217816 | | 4.88 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(=O)N(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/OCOCCOC)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 530 | CHEMBL243279 | | 5.67 | CHEMBL365 | 3 | Candida albicans, Cryptococcus neoformans, Aspergillus fumigatus | 3 | CHEMBL365, CHEMBL363, CHEMBL366 | Candida albicans, Filobasidiella neoformans, Aspergillus fumigatus | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2ccncc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| 531 | CHEMBL3221254 | | 4.9 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 532 | CHEMBL3220667 | | 5.2 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 533 | CHEMBL3219221 | | 4.66 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 534 | CHEMBL3220396 | | 5.14 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\OCOCCOC)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 535 | CHEMBL3222012 | | 5.36 | CHEMBL398 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 536 | CHEMBL3222009 | | 5.09 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 537 | CHEMBL3219220 | | 4.75 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O |
| 538 | CHEMBL3219219 | | 4.69 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 539 | CHEMBL3222011 | | 5.21 | CHEMBL398 | 3 | Homo sapiens, None | 3 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\O)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 540 | CHEMBL2041570 | | 7.33 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCN(C)Cc2cnc3ccccc3c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 541 | CHEMBL2041391 | | 7.89 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCC(=O)NCCNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 542 | CHEMBL2041381 | | 8.05 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 543 | CHEMBL1682727 | | 5.89 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCCN2CCOCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 544 | CHEMBL1682600 | | 6.87 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCc2ccc3c(c2)OCO3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 545 | CHEMBL1682702 | | 6.4 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(C(C)=O)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 546 | CHEMBL1682720 | | 6.04 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc3c(c2)CCO3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 547 | CHEMBL1682715 | | 6.83 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(CC#N)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 548 | CHEMBL1682601 | | 6.66 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cc(F)cc3c2OCOC3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 549 | CHEMBL1946557 | | 8.7 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNc3ccnc4ccc(Cl)cc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 550 | CHEMBL273387 | | 8.35 | CHEMBL3066 | 3 | Homo sapiens, Rattus norvegicus | 3 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 551 | CHEMBL1682728 | | 6.1 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCCN(CC)CC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 552 | CHEMBL1682725 | | 5.52 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCN2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 553 | CHEMBL1682579 | | 6.96 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(Oc3ccccc3)nc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 554 | CHEMBL1682586 | | 6.95 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NCC2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 555 | CHEMBL1682595 | | 6.76 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NC2CC3C=CC2C3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 556 | CHEMBL1682709 | | 6.59 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 557 | CHEMBL1682580 | | 7.13 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cccc(SC)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 558 | CHEMBL1682599 | | 7.11 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 559 | CHEMBL1682584 | | 7.05 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(C)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 560 | CHEMBL1682591 | | 7.15 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(C)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 561 | CHEMBL1682453 | | 7.3 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc([N+](=O)[O-])cc2OC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 562 | CHEMBL1682605 | | 7.02 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CCc1ccccc1NC(=S)NCCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 563 | CHEMBL1682463 | | 7.13 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CCc1ccc(NC(=O)NCCCN2C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]2C)cc1 |
| 564 | CHEMBL1682602 | | 6.75 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(C)cc2C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 565 | CHEMBL1682710 | | 6.69 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NCc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 566 | CHEMBL1682608 | | 6.53 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(N(CC)CC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 567 | CHEMBL1682704 | | 6.64 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2sc3c(c2C(=O)OC)CCCC3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 568 | CHEMBL1682705 | | 6.92 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 569 | CHEMBL2041394 | | 7.26 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNCc2ccc3ccccc3n2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 570 | CHEMBL2041392 | | 7.11 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNCc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 571 | CHEMBL2041393 | | 7.34 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNCc2cnc3ccccc3c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 572 | CHEMBL1682711 | | 6.31 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2c(C)noc2-c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 573 | CHEMBL563603 | | 6.88 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 574 | CHEMBL1682723 | | 5.8 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc(N3CCOCC3)nc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 575 | CHEMBL1682457 | | 7.15 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(C(C)C)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 576 | CHEMBL1682450 | | 7.55 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc3c(c2)OCCCO3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 577 | CHEMBL1682467 | | 7.15 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CCOC(=O)c1ccc(NC(=S)NCCCN2C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]2C)cc1 |
| 578 | CHEMBL1682461 | | 7.13 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc3c(c2)CCC3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 579 | CHEMBL2041389 | | 7.46 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 580 | CHEMBL2041388 | | 8.0 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 581 | CHEMBL1682596 | | 7.11 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC(C)(C)CC(C)(C)C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 582 | CHEMBL1682466 | | 7.33 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCC2CC3CCC2C3)[C@H](C)[C@@H](O)[C@]1(C)O |
| 583 | CHEMBL1704624 | | 5.12 | CHEMBL5007 | 3 | Mus musculus, None | 3 | CHEMBL612545, CHEMBL5007 | Unchecked, Zinc finger protein GLI1 | O=C(C[C@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1 |
| 584 | CHEMBL3410861 | | 4.52 | CHEMBL392 | 3 | Homo sapiens, None | 3 | CHEMBL392, CHEMBL399, CHEMBL3879801 | HeLa, NON-PROTEIN TARGET, A549 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3c(F)c(F)c(F)c(F)c3F)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 585 | CHEMBL1726132 | | 5.65 | CHEMBL612545 | 3 | Mus musculus, None | 3 | CHEMBL612545, CHEMBL5007 | Unchecked, Zinc finger protein GLI1 | O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21 |
| 586 | CHEMBL83070 | | 8.19 | CHEMBL3879801 | 3 | None, Rattus norvegicus | 3 | CHEMBL613518, CHEMBL3014, CHEMBL3879801 | NRK, Tyrosine-protein kinase SRC, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 587 | CHEMBL94864 | | 9.77 | CHEMBL204 | 3 | Homo sapiens | 3 | CHEMBL204, CHEMBL1873, CHEMBL209 | Trypsin I, Tissue-type plasminogen activator, Thrombin | O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C/COc2ccc(Cl)cc2CN1 |
| 588 | CHEMBL4093985 | | 5.31 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@H]([C@@H](C)CCCCCC)[C@@H](CCO)C(=O)N1 |
| 589 | CHEMBL3827641 | | 4.13 | CHEMBL391 | 3 | Homo sapiens, Chlorocebus aethiops | 3 | CHEMBL398, CHEMBL387, CHEMBL391 | KB, Vero, MCF7 | CCCCCCCCOc1cc(O)c2c(c1)/C=C/CCC[C@H](O)CCC[C@H](C)OC2=O |
| 590 | CHEMBL3827737 | | 4.62 | CHEMBL391 | 3 | Homo sapiens, Chlorocebus aethiops | 3 | CHEMBL398, CHEMBL387, CHEMBL391 | KB, Vero, MCF7 | CCCCCCCCOc1cc(O)c2c(c1)/C=C/CCC[C@@H](O)CCC[C@H](C)OC2=O |
| 591 | CHEMBL487426 | | 7.16 | CHEMBL400 | 3 | Mus musculus, Homo sapiens | 3 | CHEMBL400, CHEMBL612589 | 4T1, MDA-MB-231 | C/C1=C/[C@@H](C)CC/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 |
| 592 | CHEMBL1414673 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C |
| 593 | CHEMBL3771206 | | 6.33 | CHEMBL1829 | 3 | Homo sapiens | 3 | CHEMBL1829, CHEMBL1865, CHEMBL325 | Histone deacetylase 6, Histone deacetylase 3, Histone deacetylase 1 | CC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2ccc(cc2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 594 | CHEMBL3628317 | | 6.66 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCc1[nH]c3ccccc3c1CC(=O)O2 |
| 595 | CHEMBL1514023 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | C[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC1=O |
| 596 | CHEMBL505302 | HECTOCHLORIN | 7.7 | CHEMBL612566 | 3 | Homo sapiens, None | 3 | CHEMBL612545, CHEMBL612558, CHEMBL612566 | Unchecked, CA46, ADMET | CC(=O)O[C@@H]1c2nc(cs2)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@@H](C(C)(C)O)c2nc(cs2)C(=O)OC1(C)C |
| 597 | CHEMBL2152376 | | 5.4 | CHEMBL6080 | 3 | Mus musculus | 3 | CHEMBL6080 | Smoothened homolog | O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O)NCc1ccc(Cl)cc1 |
| 598 | CHEMBL1254425 | | 5.09 | CHEMBL387 | 3 | Homo sapiens, None | 3 | CHEMBL3879801, CHEMBL387 | MCF7, NON-PROTEIN TARGET | CC(C)=C[C@@H]1NC(=O)OC/C=C\c2cccc(c2)C(=O)O[C@H]2C=CC(=O)N3C[C@H](C[C@H]23)OC(=O)[C@@H]1O |
| 599 | CHEMBL117192 | | 5.09 | CHEMBL614328 | 3 | Homo sapiens | 3 | CHEMBL614327, CHEMBL614328, CHEMBL614697 | MCF7R, MDA-MB-435, MCF7S | CC(C)=C[C@@H]1NC(=O)OC/C=C/c2cccc(c2)C(=O)O[C@H]2C=CC(=O)N3C[C@H](C[C@H]23)OC(=O)[C@@H]1O |
| 600 | CHEMBL3628318 | | 7.33 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC[C@H]1NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)CNC(=O)[C@@H](C(C)C)NC1=O |
| 601 | CHEMBL3317816 | | 8.64 | CHEMBL325 | 3 | Homo sapiens | 3 | CHEMBL1829, CHEMBL325, CHEMBL1937 | Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 602 | CHEMBL3628316 | | 6.96 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCc1cc(OC(F)(F)F)ccc1CC(=O)O2 |
| 603 | CHEMBL3317811 | | 9.68 | CHEMBL325 | 3 | Homo sapiens | 3 | CHEMBL1829, CHEMBL325, CHEMBL1937 | Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1ccc(O)cc1)NC2=O |
| 604 | CHEMBL3317810 | | 9.54 | CHEMBL325 | 3 | Homo sapiens | 3 | CHEMBL1829, CHEMBL325, CHEMBL1937 | Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1ccccc1)NC2=O |
| 605 | CHEMBL94952 | | 10.22 | CHEMBL204 | 3 | Homo sapiens | 3 | CHEMBL204, CHEMBL1873, CHEMBL209 | Trypsin I, Tissue-type plasminogen activator, Thrombin | O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C\COc2ccc(Cl)cc2CN1 |
| 606 | CHEMBL1365512 | | 5.5 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C/[C@@H](C)[C@H]3C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]2C)O3)cc1 |
| 607 | CHEMBL3628310 | | 6.4 | CHEMBL3879801,CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCc1ccccc1CC(=O)O2 |
| 608 | CHEMBL92285 | | 9.64 | CHEMBL398 | 3 | Homo sapiens, Sus scrofa | 3 | CHEMBL398, CHEMBL614590, CHEMBL613488 | KB, KB 3-1, Sus scrofa | C/C1=C/C[C@@H](c2ccc3sc(C)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 |
| 609 | CHEMBL3410866 | | 4.5 | CHEMBL3879801 | 3 | Homo sapiens, None | 3 | CHEMBL392, CHEMBL3879801, CHEMBL399 | HeLa, NON-PROTEIN TARGET, A549 | COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3ccc(Cl)cc3Cl)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 610 | CHEMBL3410860 | | 4.05 | CHEMBL399 | 3 | Homo sapiens, None | 3 | CHEMBL392, CHEMBL3879801, CHEMBL399 | HeLa, NON-PROTEIN TARGET, A549 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3ccc(Cl)cc3Cl)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 611 | CHEMBL3410867 | | 4.1 | CHEMBL612558 | 3 | Homo sapiens, None | 3 | CHEMBL3879801, CHEMBL612558, CHEMBL399 | HeLa, NON-PROTEIN TARGET, ADMET | COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3c(F)c(F)c(F)c(F)c3F)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 612 | CHEMBL3628321 | | 7.4 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1 |
| 613 | CHEMBL1699691 | | 8.12 | CHEMBL1961790 | 3 | Plasmodium falciparum 3D7, Homo sapiens | 3 | CHEMBL1961790, CHEMBL3880, CHEMBL1795086 | COUP transcription factor 2, HSP90, Heat shock protein HSP 90-alpha | CC(=O)OC1C(=O)OCC23CCC4(C)OC4C2OC2CC(OC(=O)C=CC=CC(=O)OCCC1C)C3(C)C21CO1 |
| 614 | CHEMBL3355648 | | 5.89 | CHEMBL614197 | 3 | Homo sapiens | 3 | CHEMBL614129, CHEMBL384, CHEMBL614197 | HT-29, MDA-MB-361, NCI-N87 | C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/CN)[C@H](O)[C@@H](C)C[C@H](C)C1 |
| 615 | CHEMBL464946 | ANTILLATOXIN | 7.38 | CHEMBL612558 | 3 | | 3 | CHEMBL612545, CHEMBL612558 | Unchecked, ADMET | C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@@H]1C |
| 616 | CHEMBL578929 | | 7.36 | CHEMBL364 | 3 | None, Plasmodium falciparum | 3 | CHEMBL612545, CHEMBL364 | Unchecked, Plasmodium falciparum | CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)O)OC(=O)CC(O)C(C)C1 |
| 617 | CHEMBL4089459 | | 5.64 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)OC(c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](C(=O)C(=O)NC2CC2)NC1=O |
| 618 | CHEMBL4073819 | | 5.89 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | O=C[C@@H]1CCC(=O)NC/C=C/CCC(c2cccc(Cl)c2)OC(=O)N[C@@H](CC2CCCCC2)C(=O)N1 |
| 619 | CHEMBL1611678 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C |
| 620 | CHEMBL2371731 | | 6.52 | CHEMBL3572 | 3 | Homo sapiens | 3 | CHEMBL3572 | Cholesteryl ester transfer protein | CCCCC(C)C1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1 |
| 621 | CHEMBL2323285 | | 5.4 | CHEMBL1829 | 3 | Homo sapiens | 3 | CHEMBL1829, CHEMBL325, CHEMBL1937 | Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnn(n2)CC(=O)N[C@@H](C(C)C)C(=O)O1 |
| 622 | CHEMBL2323287 | | 4.98 | CHEMBL1829 | 3 | Homo sapiens | 3 | CHEMBL1829, CHEMBL1937, CHEMBL4145 | Histone deacetylase 2, Histone deacetylase 9, Histone deacetylase 3 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnnn2CC(=O)N[C@@H](C(C)C)C(=O)O1 |
| 623 | CHEMBL1257966 | CALLOPHYCOLIDE A | 5.28 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL382, CHEMBL364, CHEMBL612569 | Plasmodium falciparum, CCRF-CEM, SHP77 | CC(C)=CCC[C@@](C)(O)[C@@H]1CC/C(C)=C/CC/C(C)=C/Cc2cc(ccc2O)C(=O)O1 |
| 624 | CHEMBL1595856 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@@H]1/C=C\CC(=O)N[C@@H](C)C(=O)OC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC[C@H]1C |
| 625 | CHEMBL1571027 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C |
| 626 | CHEMBL1257967 | | 6.42 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC1=C2Cc3cc(ccc3O)C(=O)O[C@H](C(C)(C)Br)CC[C@](C)(O)[C@H](Br)CC[C@]2(C)[C@@H](Br)CC1 |
| 627 | CHEMBL4097169 | | 5.82 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)OC(c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O |
| 628 | CHEMBL3628312 | | 6.41 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCc1ccc(Cl)cc1CC(=O)O2 |
| 629 | CHEMBL3628315 | | 6.85 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCc1cc(-c3ccccc3)ccc1CC(=O)O2 |
| 630 | CHEMBL2375656 | | 6.62 | CHEMBL236 | 3 | Homo sapiens | 3 | CHEMBL236 | Delta opioid receptor | COc1cc(O)c2c(c1)CC(=O)CCCC(=O)CCC[C@@H](C)OC2=O |
| 631 | CHEMBL3317815 | | 8.48 | CHEMBL325 | 3 | Homo sapiens | 3 | CHEMBL1829, CHEMBL325, CHEMBL1937 | Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCCN)NC2=O |
| 632 | CHEMBL393361 | | 8.15 | CHEMBL2093865 | 3 | Homo sapiens | 3 | CHEMBL2093865, CHEMBL1865, CHEMBL325 | Histone deacetylase 6, Histone deacetylase, Histone deacetylase 1 | CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O |
| 633 | CHEMBL3828591 | | 4.34 | CHEMBL391 | 3 | Homo sapiens, Chlorocebus aethiops | 3 | CHEMBL398, CHEMBL387, CHEMBL391 | KB, Vero, MCF7 | CCOc1cc(O)c2c(c1)/C=C/CCC[C@H](O)CCC[C@H](C)OC2=O |
| 634 | CHEMBL3317814 | | 8.26 | CHEMBL325 | 3 | Homo sapiens | 3 | CHEMBL1829, CHEMBL325, CHEMBL1937 | Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCN)NC2=O |
| 635 | CHEMBL3317813 | | 7.41 | CHEMBL325 | 3 | Homo sapiens | 3 | CHEMBL1829, CHEMBL325, CHEMBL1937 | Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CC(=O)O)NC2=O |
| 636 | CHEMBL1512570 | | 4.6 | CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL2093861, CHEMBL340 | Menin/Histone-lysine N-methyltransferase MLL, Cytochrome P450 3A4 | C[C@H]1C[C@]2(O[C@@H]2C)C(=O)O[C@@H]2CCN(C)C/C=C(/COC(=O)[C@]1(C)O)C2=O |
| 637 | CHEMBL1314833 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](C)COC(=O)C/C=C\[C@H]2C)cc1 |
| 638 | CHEMBL1651522 | | 6.75 | CHEMBL612545 | 3 | Homo sapiens, None | 3 | CHEMBL279, CHEMBL612545, CHEMBL1936 | Unchecked, Vascular endothelial growth factor receptor 2, Stem cell growth factor receptor | COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C/C[C@H](C)OC2=O |
| 639 | CHEMBL1439490 | | 4.8 | CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL1293236, CHEMBL340 | ATP-dependent DNA helicase Q1, Cytochrome P450 3A4 | C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@@H]23 |
| 640 | CHEMBL3827270 | | 4.27 | CHEMBL391 | 3 | Homo sapiens, Chlorocebus aethiops | 3 | CHEMBL398, CHEMBL387, CHEMBL391 | KB, Vero, MCF7 | CCCOc1cc(O)c2c(c1)/C=C/CCC[C@H](O)CCC[C@H](C)OC2=O |
| 641 | CHEMBL1397216 | | 5.7 | CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL3577, CHEMBL340 | Cytochrome P450 3A4, Aldehyde dehydrogenase 1A1 | CC1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1 |
| 642 | CHEMBL1939385 | | 9.1 | CHEMBL3880 | 3 | Homo sapiens | 3 | CHEMBL614197, CHEMBL394, CHEMBL3880 | HCT-116, Heat shock protein HSP 90-alpha, NCI-N87 | Cc1cc(C)c2cc1C(=O)NCCNC(=O)OCCSc1cc-2nc(N)n1 |
| 643 | CHEMBL1939384 | | 9.15 | CHEMBL3880 | 3 | Homo sapiens | 3 | CHEMBL614197, CHEMBL394, CHEMBL3880 | HCT-116, Heat shock protein HSP 90-alpha, NCI-N87 | Cc1cc(C)c2cc1C(=O)NCCOC(=O)NCCSc1cc-2nc(N)n1 |
| 644 | CHEMBL252324 | | 6.82 | CHEMBL387 | 3 | Homo sapiens | 3 | CHEMBL613977, CHEMBL396, CHEMBL387 | SF-268, MCF7, NCI-H460 | C[C@@H]1C[C@H]2O[C@@H]2C[C@H](O)/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1 |
| 645 | CHEMBL2407405 | | 4.24 | CHEMBL613859 | 3 | Homo sapiens | 3 | CHEMBL390, CHEMBL383, CHEMBL613859 | HL-60, A-375, PC-3 | CCO[C@H]1C=C[C@H]2C/C=C\CC[C@H](C)OC(=O)C[C@@H]1O2 |
| 646 | CHEMBL1572153 | | 6.45 | CHEMBL1293232 | 3 | Homo sapiens | 3 | CHEMBL2093861, CHEMBL1293232, CHEMBL1075138 | Menin/Histone-lysine N-methyltransferase MLL, Tyrosyl-DNA phosphodiesterase 1, Survival motor neuron protein | C[C@H]1CCC/C=C/C2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 |
| 647 | CHEMBL1413967 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | C[C@H]1COC(=O)CC=C[C@@H](C)[C@@H]2C=C[C@@H](O)[C@@H](COC1=O)O2 |
| 648 | CHEMBL1725065 | | 5.37 | CHEMBL612545 | 3 | Mus musculus, None | 3 | CHEMBL612545, CHEMBL5007 | Unchecked, Zinc finger protein GLI1 | O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21 |
| 649 | CHEMBL3827195 | | 4.58 | CHEMBL391 | 3 | Homo sapiens, Chlorocebus aethiops | 3 | CHEMBL398, CHEMBL387, CHEMBL391 | KB, Vero, MCF7 | CCCOc1cc(O)c2c(c1)/C=C/CCC[C@@H](O)CCC[C@H](C)OC2=O |
| 650 | CHEMBL1316072 | | 5.2 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)C/C=C\[C@H]1C)O2 |
| 651 | CHEMBL3628313 | | 6.68 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCc1ccc(Br)cc1CC(=O)O2 |
| 652 | CHEMBL3628307 | | 6.47 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NC1CCC(CC1)C(=O)O2 |
| 653 | CHEMBL3628314 | | 6.77 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCc1cc(Br)ccc1CC(=O)O2 |
| 654 | CHEMBL4083679 | | 5.51 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | CCCCCC1CCCCCNC(=O)CC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)O1 |
| 655 | CHEMBL1532000 | | 5.3 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)CCC[C@H]1C |
| 656 | CHEMBL3218563 | | 9.03 | CHEMBL325 | 3 | Homo sapiens | 3 | CHEMBL3524, CHEMBL1865, CHEMBL325 | Histone deacetylase 6, Histone deacetylase 4, Histone deacetylase 1 | CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2 |
| 657 | CHEMBL3218562 | | 9.32 | CHEMBL325 | 3 | Homo sapiens | 3 | CHEMBL3524, CHEMBL1865, CHEMBL325 | Histone deacetylase 6, Histone deacetylase 4, Histone deacetylase 1 | CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2 |
| 658 | CHEMBL1480885 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C |
| 659 | CHEMBL3628304 | | 7.57 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)c1cn(nn1)CC(=O)O2 |
| 660 | CHEMBL1553161 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C |
| 661 | CHEMBL1521010 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]2C)cc1 |
| 662 | CHEMBL1604807 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)CCC[C@H]1C)O2 |
| 663 | CHEMBL1436797 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]2C)cc1 |
| 664 | CHEMBL1378235 | | 5.2 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]1C |
| 665 | CHEMBL1528606 | | 5.2 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C |
| 666 | CHEMBL1492373 | | 5.2 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C |
| 667 | CHEMBL3317812 | | 9.7 | CHEMBL325 | 3 | Homo sapiens | 3 | CHEMBL1829, CHEMBL325, CHEMBL1937 | Histone deacetylase 2, Histone deacetylase 3, Histone deacetylase 1 | C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1c[nH]cn1)NC2=O |
| 668 | CHEMBL82435 | | 5.82 | CHEMBL3879801 | 3 | | 3 | CHEMBL614741, CHEMBL3879801 | 3Y1 cell line, NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NCCO)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 669 | CHEMBL1434146 | | 5.4 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)CCC[C@H]1C |
| 670 | CHEMBL1489059 | | 5.3 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C |
| 671 | CHEMBL3410868 | | 4.25 | CHEMBL392 | 3 | Homo sapiens, None | 3 | CHEMBL392, CHEMBL399, CHEMBL3879801 | HeLa, NON-PROTEIN TARGET, A549 | COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3ccc(Br)cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 672 | CHEMBL3628305 | | 5.6 | CHEMBL394 | 3 | Homo sapiens, None | 3 | CHEMBL394, CHEMBL3879801, CHEMBL613984 | NON-PROTEIN TARGET, HCT-116, IGROV-1 | CC(C)[C@@H]1NC(=O)CC(=O)O[C@@H]2/C=C/CCSSC[C@@H](NC(=O)[C@@H](C(C)C)NC(=O)C2)C(=O)N1 |
| 673 | CHEMBL3410859 | | 4.82 | CHEMBL392 | 3 | Homo sapiens, None | 3 | CHEMBL392, CHEMBL3879801, CHEMBL399 | HeLa, NON-PROTEIN TARGET, A549 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3ccccc3[N+](=O)[O-])OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 674 | CHEMBL1672589 | | 9.82 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 675 | CHEMBL3392931 | | 5.0 | CHEMBL364 | 3 | None, Plasmodium falciparum, Trypanosoma brucei rhodesiense | 3 | CHEMBL612348, CHEMBL364, CHEMBL3879801 | NON-PROTEIN TARGET, Plasmodium falciparum, Trypanosoma brucei rhodesiense | CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O |
| 676 | CHEMBL353526 | | 8.5 | CHEMBL2203 | 3 | Oryctolagus cuniculus, Homo sapiens | 3 | CHEMBL2203, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)[C@@H](O)C(C)O2)C[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 677 | CHEMBL1672600 | | 9.43 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(OCC)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 678 | CHEMBL1672601 | | 9.85 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(CC)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 679 | CHEMBL1672608 | | 10.52 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCCCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 680 | CHEMBL602119 | | 10.7 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 681 | CHEMBL2063082 | | 10.22 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1cc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1 |
| 682 | CHEMBL2063084 | | 10.1 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1nc3ccccc3cc1O2)C(=O)NS(=O)(=O)C1CC1 |
| 683 | CHEMBL1672588 | | 10.2 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 684 | CHEMBL591548 | | 10.22 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 685 | CHEMBL503228 | | 7.8 | CHEMBL379 | 3 | Hepatitis C virus | 3 | CHEMBL379 | Hepatitis C virus | C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)OCC |
| 686 | CHEMBL1672606 | | 10.4 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 687 | CHEMBL1672599 | | 10.4 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(OC)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 688 | CHEMBL591648 | | 8.08 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CCN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 689 | CHEMBL601195 | | 9.82 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(CC3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 690 | CHEMBL603169 | | 10.52 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 691 | CHEMBL1672602 | | 10.52 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(SC)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 692 | CHEMBL1672597 | | 10.15 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCOCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 693 | CHEMBL406517 | | 7.36 | CHEMBL5306 | 3 | Oryctolagus cuniculus | 3 | CHEMBL5306, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 694 | CHEMBL182892 | | 7.85 | CHEMBL4822,CHEMBL4822 | 3 | Homo sapiens | 3 | CHEMBL4822 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC/C=C/CCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C |
| 695 | CHEMBL1672605 | | 9.12 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(OC(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 696 | CHEMBL1774583 | | 5.81 | CHEMBL364 | 3 | Plasmodium falciparum | 3 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 697 | CHEMBL1610778 | | 5.1 | CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL1293227, CHEMBL340 | Cytochrome P450 3A4, Ubiquitin carboxyl-terminal hydrolase 2 | COC1C[C@@H](O[C@@H]2C(C)C(=O)OC(C)C(C)[C@H](OC(C)=O)C(C)C(=O)[C@@]3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)[C@H]3OC(C)=O)C2C)OC(C)[C@@H]1OC(C)=O |
| 698 | CHEMBL1436444 | | 5.5 | CHEMBL340,CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL340 | Cytochrome P450 3A4 | Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@H]2C)cc1 |
| 699 | CHEMBL1946558 | | 8.05 | CHEMBL364 | 3 | Homo sapiens, Plasmodium falciparum | 3 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNc3ccnc4ccc(Cl)cc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 700 | CHEMBL4082065 | | 5.64 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)N1 |
| 701 | CHEMBL605826 | | 10.1 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 702 | CHEMBL166221 | | 8.22 | CHEMBL614328 | 3 | Homo sapiens | 3 | CHEMBL613829, CHEMBL394, CHEMBL614328 | NCI/ADR-RES, MCF7S, HCT-116 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]3O[C@@H]3c3ccc(C(=O)c4ccccc4)cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
| 703 | CHEMBL506069 | GERANIIN | 5.39 | CHEMBL4241 | 3 | Hepatitis C virus, None, Rattus norvegicus | 3 | CHEMBL379, CHEMBL612545, CHEMBL4241 | Hepatitis C virus, Unchecked, Squalene monooxygenase | O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O |
| 704 | CHEMBL351216 | | 8.16 | CHEMBL2203 | 3 | Oryctolagus cuniculus, Homo sapiens | 3 | CHEMBL2203, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC |
| 705 | CHEMBL289955 | | 8.75 | CHEMBL5306 | 3 | Oryctolagus cuniculus | 3 | CHEMBL5306, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC |
| 706 | CHEMBL297168 | | 8.64 | CHEMBL5306 | 3 | Oryctolagus cuniculus | 3 | CHEMBL5306, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC |
| 707 | CHEMBL1240972 | | 8.49 | CHEMBL1250378,CHEMBL614647 | 3 | Homo sapiens | 3 | CHEMBL1250378, CHEMBL614647 | Splicing factor 3B subunit 3, WiDr | CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)CC[C@@H]1C |
| 708 | CHEMBL599875 | | 10.05 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 709 | CHEMBL1672592 | | 10.15 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 710 | CHEMBL262052 | | 8.33 | CHEMBL2203 | 3 | Oryctolagus cuniculus, Homo sapiens | 3 | CHEMBL2203, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC |
| 711 | CHEMBL43313 | | 8.46 | CHEMBL5306 | 3 | Oryctolagus cuniculus | 3 | CHEMBL5306, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC |
| 712 | CHEMBL600075 | | 9.52 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](COC(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 713 | CHEMBL2063079 | | 10.7 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 714 | CHEMBL166642 | | 8.12 | CHEMBL2203 | 3 | Oryctolagus cuniculus, Homo sapiens | 3 | CHEMBL2203, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC |
| 715 | CHEMBL603168 | | 10.4 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 716 | CHEMBL1671904 | | 4.6 | CHEMBL340,CHEMBL340 | 3 | Homo sapiens | 3 | CHEMBL240, CHEMBL340 | Cytochrome P450 3A4, HERG | CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O |
| 717 | CHEMBL1672603 | | 9.6 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(C(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 718 | CHEMBL452431 | CRYPTOPHYCIN 176 | 8.89 | CHEMBL398,CHEMBL614925,CHEMBL614721 | 3 | Homo sapiens | 3 | CHEMBL614721, CHEMBL398, CHEMBL614925 | KB, SK-OV-3, LoVo | CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O |
| 719 | CHEMBL3349528 | | 8.52 | CHEMBL614481 | 3 | Homo sapiens, None | 3 | CHEMBL614481, CHEMBL398, CHEMBL384 | HT-29, KB, DA-3 cell line | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 |
| 720 | CHEMBL123698 | | 6.55 | CHEMBL387 | 3 | Homo sapiens, None | 3 | CHEMBL612545, CHEMBL613829, CHEMBL387 | NCI/ADR-RES, Unchecked, MCF7 | COc1ccc(C[C@H]2NC(=O)/C=C/CC([C@H](C)C3OC3c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl |
| 721 | CHEMBL502895 | CRYPTOPHYCIN 16 | 9.52 | CHEMBL398,CHEMBL614721,CHEMBL614925 | 3 | Homo sapiens | 3 | CHEMBL614721, CHEMBL398, CHEMBL614925 | KB, SK-OV-3, LoVo | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl |
| 722 | CHEMBL378483 | | 6.54 | CHEMBL238 | 3 | Homo sapiens | 3 | CHEMBL238, CHEMBL222 | Dopamine transporter, Norepinephrine transporter | CN1C2CCC1C1COC(=O)CCC3(CCC(=O)Nc4ccc(cc4)C1C2)c1ccccc1-c1ccccc13 |
| 723 | CHEMBL1256601 | | 7.21 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3CCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 |
| 724 | CHEMBL1256604 | | 4.6 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C[C@@H]1COB[C@@H]1NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2 |
| 725 | CHEMBL1256599 | | 6.89 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C[C@H]1COB[C@H]1NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2 |
| 726 | CHEMBL1551810 | | 4.66 | CHEMBL612545 | 3 | Homo sapiens, None | 3 | CHEMBL1075138, CHEMBL612545 | Unchecked, Tyrosyl-DNA phosphodiesterase 1 | CC(C)(C)[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 |
| 727 | CHEMBL4083729 | | 8.38 | CHEMBL3991 | 3 | Homo sapiens | 3 | CHEMBL2319, CHEMBL3991, CHEMBL244 | Coagulation factor VII, Coagulation factor X, Kallikrein 1 | Cc1cc2cc(C)c1CCOC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1 |
| 728 | CHEMBL1714949 | | 5.2 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O |
| 729 | CHEMBL1256598 | | 7.37 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H]3BOCC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 |
| 730 | CHEMBL1437681 | | 5.95 | CHEMBL1293254 | 3 | Homo sapiens, Equus caballus | 3 | CHEMBL1293224, CHEMBL1293254, CHEMBL3622 | Ferritin light chain, Microtubule-associated protein tau, Cytochrome P450 2C19 | CO[C@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](OCc2ccccc2)/C=C\[C@@H]1C |
| 731 | CHEMBL1771487 | | 6.96 | CHEMBL3192 | 3 | Homo sapiens | 3 | CHEMBL3192, CHEMBL2111363, CHEMBL1937 | Histone deacetylase 8, Histone deacetylase 2, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | O=C1CC/C=C/CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@H](c2ccccc2)O1 |
| 732 | CHEMBL1771486 | | 7.64 | CHEMBL3192 | 3 | Homo sapiens | 3 | CHEMBL3192, CHEMBL2111363, CHEMBL1937 | Histone deacetylase 8, Histone deacetylase 2, Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | O=C1CC/C=C/CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@@H](c2ccccc2)O1 |
| 733 | CHEMBL1242284 | | 8.31 | CHEMBL1250378 | 3 | Homo sapiens | 3 | CHEMBL1250378, CHEMBL614647 | Splicing factor 3B subunit 3, WiDr | CCNC(=O)O[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@H]2O[C@@H]2[C@H](C)[C@@H](O)CC)OC(=O)C[C@H](O)CC[C@@]1(C)O |
| 734 | CHEMBL152512 | | 5.0 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC1=O |
| 735 | CHEMBL1672596 | | 10.15 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCOCC1)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 736 | CHEMBL3926417 | | 7.82 | CHEMBL2095194 | 3 | Homo sapiens | 3 | CHEMBL2095194, CHEMBL2319, CHEMBL2820 | Coagulation factor VII/tissue factor, Coagulation factor XI, Kallikrein 1 | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C(N)=O)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 737 | CHEMBL591667 | | 10.0 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 738 | CHEMBL92538 | | 6.23 | CHEMBL286,CHEMBL286,CHEMBL286 | 3 | Homo sapiens | 3 | CHEMBL286 | Renin | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 739 | CHEMBL450002 | | 7.16 | CHEMBL379 | 3 | Hepatitis C virus | 3 | CHEMBL379 | Hepatitis C virus | C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)O |
| 740 | CHEMBL1671868 | | 10.52 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(I)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 741 | CHEMBL1672590 | | 10.0 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 742 | CHEMBL503785 | | 8.62 | CHEMBL612545,CHEMBL2095231 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545, CHEMBL2095231 | Hepatitis C virus, Unchecked, Hepatitis C virus serine protease, NS3/NS4A | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1 |
| 743 | CHEMBL1256602 | | 7.33 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3CCCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 |
| 744 | CHEMBL527062 | | 7.62 | CHEMBL379 | 3 | Hepatitis C virus | 3 | CHEMBL379 | Hepatitis C virus | C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(C)(=O)O |
| 745 | CHEMBL1256600 | | 6.96 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H]3BOC[C@@H]3C3CC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 |
| 746 | CHEMBL600076 | | 8.8 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1ccccc1CN(C)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 747 | CHEMBL591668 | | 9.85 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc(c1)CN(C)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 748 | CHEMBL602559 | | 10.3 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 749 | CHEMBL1242564 | PLA D | 8.48 | CHEMBL1250378 | 3 | Homo sapiens | 3 | CHEMBL1250378, CHEMBL614647 | Splicing factor 3B subunit 3, WiDr | CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C |
| 750 | CHEMBL1672598 | | 10.4 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(Br)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 751 | CHEMBL1672591 | | 9.74 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 752 | CHEMBL492459 | CRYPTOPHYCIN 46 | 6.12 | CHEMBL398,CHEMBL614721,CHEMBL614925 | 3 | Homo sapiens | 3 | CHEMBL614721, CHEMBL398, CHEMBL614925 | KB, SK-OV-3, LoVo | COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl |
| 753 | CHEMBL3235697 | | 4.81 | CHEMBL2367131 | 3 | Plasmodium falciparum NF54, Trypanosoma cruzi, Trypanosoma brucei rhodesiense | 3 | CHEMBL612348, CHEMBL2367131, CHEMBL368 | Plasmodium falciparum NF54, Trypanosoma cruzi, Trypanosoma brucei rhodesiense | CCC(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C |
| 754 | CHEMBL506269 | CRYPTOPHYCIN 175 | 7.0 | CHEMBL614721,CHEMBL398,CHEMBL614925 | 3 | Homo sapiens | 3 | CHEMBL614721, CHEMBL398, CHEMBL614925 | KB, SK-OV-3, LoVo | COc1c(Cl)cc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl |
| 755 | CHEMBL449844 | | 9.7 | CHEMBL2095231 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545, CHEMBL2095231 | Hepatitis C virus, Unchecked, Hepatitis C virus serine protease, NS3/NS4A | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1 |
| 756 | CHEMBL1256606 | | 6.52 | CHEMBL612545 | 3 | Hepatitis C virus, None | 3 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 |
| 757 | CHEMBL4097663 | | 5.34 | CHEMBL612545 | 3 | | 3 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCOCc2ccc(OC)cc2)C(=O)N1 |
| 758 | CHEMBL2324841 | | 10.28 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | C=CCOCCC[C@H]1CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O |
| 759 | CHEMBL1078911 | | 6.16 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)[C@@H](C)OC1=O |
| 760 | CHEMBL434987 | | 5.02 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL614697 | MDA-MB-435 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CCCCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]3CC2(O)C(C)(C)C1=C3C |
| 761 | CHEMBL1078916 | | 6.05 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](O)CO)[C@@H](C)OC1=O |
| 762 | CHEMBL1078915 | | 5.96 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OC)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](O)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](OC)N1C2=O |
| 763 | CHEMBL1078917 | MICROPEPTIN 478-A | 6.16 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(C)(=O)=O)[C@@H](C)OC1=O |
| 764 | CHEMBL2029590 | | 7.89 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2ccnc3cc(Cl)ccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 765 | CHEMBL1078918 | MICROPEPTIN 478-B | 5.62 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](COS(C)(=O)=O)OS(=O)(=O)O)[C@@H](C)OC1=O |
| 766 | CHEMBL12265 | | 5.6 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 767 | CHEMBL1076831 | | 6.22 | CHEMBL612545 | 2 | Homo sapiens, None | 2 | CHEMBL204, CHEMBL612545 | Unchecked, Thrombin | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](O)CO)[C@@H](C)OC1=O |
| 768 | CHEMBL1305053 | | 5.1 | CHEMBL1293303 | 2 | Schistosoma mansoni, Influenza A virus | 2 | CHEMBL6110, CHEMBL1293303 | Thioredoxin glutathione reductase, Nonstructural protein 1 | CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)CC=CC=C[C@@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O |
| 769 | CHEMBL584550 | | 7.28 | CHEMBL5306,CHEMBL5306 | 2 | Oryctolagus cuniculus | 2 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(N)=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 770 | CHEMBL435997 | | 7.1 | CHEMBL347 | 2 | Streptococcus pneumoniae | 2 | CHEMBL347 | Streptococcus pneumoniae | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3nccnc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C |
| 771 | CHEMBL3314701 | | 4.48 | CHEMBL613107 | 2 | Homo sapiens | 2 | CHEMBL613107 | PBMC | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O |
| 772 | CHEMBL334627 | | 7.0 | CHEMBL347 | 2 | Streptococcus pneumoniae | 2 | CHEMBL347 | Streptococcus pneumoniae | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3cccnc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C |
| 773 | CHEMBL263178 | | 6.16 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL614697 | MDA-MB-435 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CC/C=C/COC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3CC2(O)C(C)(C)C1=C3C |
| 774 | CHEMBL2324839 | | 9.36 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | C=CCOC(=O)CCC[C@@H]1CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O |
| 775 | CHEMBL1077073 | SARCANDROLIDE C | 5.33 | CHEMBL392 | 2 | Homo sapiens | 2 | CHEMBL392, CHEMBL383 | HL-60, A549 | COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)/C(C)=C/COC(=O)[C@@H](OC(C)=O)CC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 |
| 776 | CHEMBL524666 | | 4.92 | CHEMBL378 | 2 | Human immunodeficiency virus 1 | 2 | CHEMBL378 | Human immunodeficiency virus 1 | O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)C(O)(O)C2(O)O3 |
| 777 | CHEMBL2159134 | | 5.96 | CHEMBL340 | 2 | Homo sapiens | 2 | CHEMBL340 | Cytochrome P450 3A4 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)C)N3C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 778 | CHEMBL45141 | | 8.73 | CHEMBL5306 | 2 | Oryctolagus cuniculus | 2 | CHEMBL5306, CHEMBL374 | Oryctolagus cuniculus, Motilin receptor | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2CC(N(C)C(C)C)CC(C)O2)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC |
| 779 | CHEMBL450753 | | 6.62 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NCc1ccccc1 |
| 780 | CHEMBL1076838 | CYANOPEPTOLIN S | 6.62 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)[C@@H](C)OC1=O |
| 781 | CHEMBL1078914 | | 5.28 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OC)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](CO)OS(=O)(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N1C2=O |
| 782 | CHEMBL1075639 | | 5.46 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OC)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](O)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N1C2=O |
| 783 | CHEMBL1783472 | VERAGUAMIDE F | 4.31 | CHEMBL384,CHEMBL399 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL399 | HT-29, HeLa | C#CCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C |
| 784 | CHEMBL1076839 | CYANOPEPTOLIN SS | 5.54 | CHEMBL612545 | 2 | Homo sapiens, None | 2 | CHEMBL204, CHEMBL612545 | Unchecked, Thrombin | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@@H](C)OC1=O |
| 785 | CHEMBL583093 | | 8.28 | CHEMBL612558 | 2 | Homo sapiens, None | 2 | CHEMBL240, CHEMBL612558 | HERG, ADMET | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN([C@H](C)c4ccnc5ncccc45)C3)C(=O)O[C@]12C |
| 786 | CHEMBL398305 | BEAUVERICIN G3 | 4.79 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O |
| 787 | CHEMBL325279 | | 5.72 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL614697 | MDA-MB-435 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C/CCOC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C |
| 788 | CHEMBL251459 | BEAUVERICIN G1 | 5.42 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O |
| 789 | CHEMBL4097122 | | 7.89 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)/C(C)=C/COC(=O)[C@@H](O)CC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 |
| 790 | CHEMBL2041383 | | 7.08 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 791 | CHEMBL584551 | | 6.18 | CHEMBL5306,CHEMBL5306 | 2 | Oryctolagus cuniculus | 2 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)N(C)C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 792 | CHEMBL2159131 | | 6.16 | CHEMBL340 | 2 | Homo sapiens | 2 | CHEMBL340 | Cytochrome P450 3A4 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\CCCN(C)C)N3C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 793 | CHEMBL2041572 | | 6.37 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNCc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 794 | CHEMBL2041573 | | 6.54 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNCc2cnc3ccccc3c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 795 | CHEMBL2029595 | | 7.26 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 796 | CHEMBL68027 | | 9.7 | CHEMBL614309 | 2 | Homo sapiens, None | 2 | CHEMBL614309, CHEMBL1902 | T-cells, FK506-binding protein 1A | C=CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
| 797 | CHEMBL334163 | | 7.0 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL614697 | MDA-MB-435 | CC[C@]1(OC(C)=O)[C@H](O)C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H]4CC(O)([C@@H](OC(=O)c5cccc(c5)CCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O4)[C@@H]21)C3(C)C |
| 798 | CHEMBL431090 | | 5.13 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL614697 | MDA-MB-435 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)CCCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C |
| 799 | CHEMBL398304 | BEAUVERICIN G2 | 5.12 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O |
| 800 | CHEMBL119201 | | 6.52 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL614697 | MDA-MB-435 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C/COC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C |
| 801 | CHEMBL2047341 | | 5.85 | CHEMBL612790 | 2 | Leishmania chagasi, Trypanosoma cruzi | 2 | CHEMBL368, CHEMBL612790 | Leishmania chagasi, Trypanosoma cruzi | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
| 802 | CHEMBL1778052 | | 7.77 | CHEMBL5306 | 2 | Oryctolagus cuniculus, Homo sapiens | 2 | CHEMBL240, CHEMBL5306 | Motilin receptor, HERG | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 803 | CHEMBL70822 | | 9.15 | CHEMBL614309 | 2 | Homo sapiens, None | 2 | CHEMBL614309, CHEMBL1902 | T-cells, FK506-binding protein 1A | CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
| 804 | CHEMBL583299 | | 7.62 | CHEMBL612558 | 2 | Homo sapiens, None | 2 | CHEMBL240, CHEMBL612558 | HERG, ADMET | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(O)cnc5cccnc45)C3)C(=O)O[C@]12C |
| 805 | CHEMBL583091 | | 8.25 | CHEMBL612558 | 2 | Homo sapiens, None | 2 | CHEMBL240, CHEMBL612558 | HERG, ADMET | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccnc5ncccc45)C3)C(=O)O[C@]12C |
| 806 | CHEMBL330975 | | 4.89 | CHEMBL398 | 2 | Homo sapiens | 2 | CHEMBL398 | KB | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)C3C[C@@](O)([C@H](C)OC(=O)CCCCCCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 |
| 807 | CHEMBL365528 | CETHROMYCIN | 7.4 | CHEMBL347 | 2 | Streptococcus pneumoniae | 2 | CHEMBL347 | Streptococcus pneumoniae | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C |
| 808 | CHEMBL1773901 | COCOSAMIDE A | 4.62 | CHEMBL384 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL387 | HT-29, MCF7 | C=CCCC[C@@H]1OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C |
| 809 | CHEMBL1773902 | COCOSAMIDE B | 4.96 | CHEMBL384 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL387 | HT-29, MCF7 | C#CCCC[C@@H]1OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C |
| 810 | CHEMBL2324848 | | 9.51 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CCCn3cc(C(C)(C)O)nn3)CNC2=O)cc1Cl |
| 811 | CHEMBL2324847 | | 10.0 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](CCCn3cc(C(C)(C)O)nn3)CNC2=O)cc1Cl |
| 812 | CHEMBL2324840 | | 9.83 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | C=CCOCCC[C@@H]1CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O |
| 813 | CHEMBL339673 | | 7.77 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 814 | CHEMBL4092734 | | 7.34 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | COC(=O)/C(C)=C1/C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)/C=C(\C)COC(=O)CCC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 |
| 815 | CHEMBL3577228 | | 5.4 | CHEMBL387 | 2 | Homo sapiens | 2 | CHEMBL394, CHEMBL387 | MCF7, HCT-116 | CCCCCC/C=C\CCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 |
| 816 | CHEMBL501873 | | 7.24 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)CC1CC1 |
| 817 | CHEMBL2324845 | | 7.94 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CCCN=[N+]=[N-])CNC2=O)cc1Cl |
| 818 | CHEMBL2324844 | | 9.95 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](CCCN=[N+]=[N-])CNC2=O)cc1Cl |
| 819 | CHEMBL1732831 | | 5.72 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | C[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 |
| 820 | CHEMBL1735765 | | 5.24 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | C[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 |
| 821 | CHEMBL3897709 | | 9.52 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | CCN(Cc1nccs1)C(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
| 822 | CHEMBL4113473 | | 8.66 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | CCN(Cc1nccs1)C(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1cc(C)c(c(C)c1)C(F)(F)COC(=O)N2 |
| 823 | CHEMBL1783106 | VERAGUAMIDE B | 4.77 | CHEMBL399 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL399 | HT-29, HeLa | CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O |
| 824 | CHEMBL539419 | ISARIDIN C2 | 5.0 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CC(C)CC1OC(=O)CCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C(C)CCN2C1=O |
| 825 | CHEMBL333369 | | 7.66 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CCCCC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 |
| 826 | CHEMBL126153 | | 8.59 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CC(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 |
| 827 | CHEMBL338024 | | 8.12 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 828 | CHEMBL1076535 | PALMYRAMIDE A | 4.76 | CHEMBL612545 | 2 | Homo sapiens, None | 2 | CHEMBL612545, CHEMBL396 | Unchecked, NCI-H460 | CCC[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)C1(C)C |
| 829 | CHEMBL1915708 | PALMEROLIDE D | 8.7 | CHEMBL614610 | 2 | Homo sapiens, None | 2 | CHEMBL614610, CHEMBL612545 | UACC-62, Unchecked | C=C(C)C/C(C)=C\C(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/[C@@H](O)CCC/C=C/C(=O)O1 |
| 830 | CHEMBL506322 | | 7.15 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2 |
| 831 | CHEMBL125014 | | 8.89 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CNC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 832 | CHEMBL554607 | | 5.31 | CHEMBL392 | 2 | Homo sapiens | 2 | CHEMBL392, CHEMBL387 | MCF7, A549 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2OC(c3ccc(C(C)C)cc3)=N[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 833 | CHEMBL1672604 | | 9.96 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(S(C)(=O)=O)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 834 | CHEMBL263425 | | 10.3 | CHEMBL382,CHEMBL382 | 2 | Homo sapiens | 2 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 835 | CHEMBL2204319 | | 9.74 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 836 | CHEMBL86762 | | 7.86 | CHEMBL382 | 2 | Homo sapiens | 2 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 837 | CHEMBL1720380 | | 5.39 | CHEMBL3880 | 2 | Plasmodium falciparum 3D7, Homo sapiens | 2 | CHEMBL3880, CHEMBL1795086 | HSP90, Heat shock protein HSP 90-alpha | CC1=CC(C)CC(C)OC(=O)CC(c2ccc(O)cc2)NC(=O)C(Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)C(C)NC(=O)C(C)C1 |
| 838 | CHEMBL2324843 | | 10.26 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CCN=[N+]=[N-])CNC2=O)cc1Cl |
| 839 | CHEMBL2041571 | | 6.51 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCN(C)Cc2cnc3ccccc3c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 840 | CHEMBL2324842 | | 10.67 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](CCN=[N+]=[N-])CNC2=O)cc1Cl |
| 841 | CHEMBL195655 | | 5.08 | CHEMBL612558 | 2 | | 2 | CHEMBL612558 | ADMET | C=C1CC(/C=C/C2CCCCC2)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 |
| 842 | CHEMBL455095 | | 6.85 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC1CCC1 |
| 843 | CHEMBL506689 | | 7.18 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC(C)CC |
| 844 | CHEMBL2324846 | | 9.6 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](CCCCN=[N+]=[N-])CNC2=O)cc1Cl |
| 845 | CHEMBL2159140 | | 6.3 | CHEMBL340 | 2 | Homo sapiens | 2 | CHEMBL340 | Cytochrome P450 3A4 | CC/N=C1\O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)O)O[C@H](C)C[C@@H]2N1C |
| 846 | CHEMBL1783471 | VERAGUAMIDE E | 6.08 | CHEMBL399 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL399 | HT-29, HeLa | C#CCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]1C |
| 847 | CHEMBL506565 | | 6.75 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NCc1ccccn1 |
| 848 | CHEMBL2324837 | | 10.02 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | C=CCOC(=O)C[C@@H]1CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O |
| 849 | CHEMBL1436969 | | 4.79 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1 |
| 850 | CHEMBL1672595 | | 8.7 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](c1c[nH]c3ccccc13)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 851 | CHEMBL599903 | | 6.91 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CCCCCCC1CCC(O)(C(C)(O)C(=O)NC2C(=O)N3NCCCC3C(=O)N(O)C(COC)C(=O)NCC(=O)N3NCCCC3C(=O)N(O)C(C)C(=O)OC2C)OC1C |
| 852 | CHEMBL602986 | | 6.36 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N(O)[C@H](C)C(=O)O[C@H]2C(C)C)O[C@@H]1C |
| 853 | CHEMBL1783470 | VERAGUAMIDE D | 6.27 | CHEMBL399 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL399 | HT-29, HeLa | C#CCCC[C@H]1OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C |
| 854 | CHEMBL510931 | | 7.11 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC1CCCC1 |
| 855 | CHEMBL504783 | | 7.02 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)CC1CC1 |
| 856 | CHEMBL508998 | ALATUSININE | 4.34 | CHEMBL613107 | 2 | Homo sapiens | 2 | CHEMBL613107 | PBMC | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
| 857 | CHEMBL333073 | | 9.1 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 858 | CHEMBL1672594 | | 9.19 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 859 | CHEMBL1317549 | | 4.8 | CHEMBL340,CHEMBL340 | 2 | Homo sapiens | 2 | CHEMBL340 | Cytochrome P450 3A4 | CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O |
| 860 | CHEMBL3577226 | | 5.52 | CHEMBL387 | 2 | Homo sapiens | 2 | CHEMBL394, CHEMBL387 | MCF7, HCT-116 | CCCCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 |
| 861 | CHEMBL3577227 | | 5.22 | CHEMBL387 | 2 | Homo sapiens | 2 | CHEMBL394, CHEMBL387 | MCF7, HCT-116 | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](CCCCCCC(C)C)OC1=O |
| 862 | CHEMBL1783474 | TETRAHYDROVERAGUAMIDE A | 4.48 | CHEMBL384 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL399 | HT-29, HeLa | CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C |
| 863 | CHEMBL1783473 | VERAGUAMIDE G | 5.64 | CHEMBL399 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL399 | HT-29, HeLa | C=CCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C |
| 864 | CHEMBL361977 | | 6.97 | CHEMBL4822 | 2 | Homo sapiens | 2 | CHEMBL4822 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C |
| 865 | CHEMBL1783107 | VERAGUAMIDE C | 5.24 | CHEMBL384 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL399 | HT-29, HeLa | C#CCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C |
| 866 | CHEMBL1783105 | VERAGUAMIDE A | 4.68 | CHEMBL399 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL399 | HT-29, HeLa | CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O |
| 867 | CHEMBL431667 | | 8.15 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CCN(CC)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 |
| 868 | CHEMBL333234 | | 7.8 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CC(C)(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 |
| 869 | CHEMBL2041384 | | 6.09 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CNc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 870 | CHEMBL4099462 | | 9.33 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)CC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@@H]2C)c(N)c1=O |
| 871 | CHEMBL399265 | BEAUVERICIN H3 | 5.5 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CC(C)[C@H]1OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2cccc(F)c2)N(C)C1=O |
| 872 | CHEMBL251462 | BEAUVERICIN H2 | 5.5 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CC(C)[C@H]1OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O |
| 873 | CHEMBL2315002 | | 5.68 | CHEMBL2034 | 2 | Homo sapiens | 2 | CHEMBL2034 | Glucocorticoid receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 874 | CHEMBL2314997 | | 7.05 | CHEMBL2034 | 2 | Homo sapiens | 2 | CHEMBL2034 | Glucocorticoid receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 875 | CHEMBL2314996 | | 5.82 | CHEMBL2034 | 2 | Homo sapiens | 2 | CHEMBL2034 | Glucocorticoid receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 876 | CHEMBL3581385 | | 4.72 | CHEMBL383 | 2 | Homo sapiens | 2 | CHEMBL399, CHEMBL383 | HL-60, HeLa | CC(=O)O[C@@H](CCCC[C@@H](O)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C |
| 877 | CHEMBL1240974 | | 6.22 | CHEMBL614647 | 2 | Homo sapiens | 2 | CHEMBL1250378, CHEMBL614647 | Splicing factor 3B subunit 3, WiDr | CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)NCCCC[C@H](NC(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2)C(=O)N(C)CCN(C)C(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)CC[C@@H]1C |
| 878 | CHEMBL2041386 | | 6.87 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CCCNc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 879 | CHEMBL2029763 | | 7.24 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 880 | CHEMBL2029596 | | 7.58 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CCOc1ccc2ccccc2c1CNCCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 881 | CHEMBL2314757 | | 6.26 | CHEMBL2034 | 2 | Homo sapiens | 2 | CHEMBL2034 | Glucocorticoid receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 882 | CHEMBL1946398 | | 7.32 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)CCCNc3ccnc4cc(Cl)ccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 883 | CHEMBL2314756 | | 6.16 | CHEMBL2034 | 2 | Homo sapiens | 2 | CHEMBL2034 | Glucocorticoid receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 884 | CHEMBL2314755 | | 6.46 | CHEMBL2034 | 2 | Homo sapiens | 2 | CHEMBL2034 | Glucocorticoid receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 885 | CHEMBL398725 | LYNGBYASTATIN 5 | 8.49 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](O)CO)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
| 886 | CHEMBL2041382 | | 7.17 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CNc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 887 | CHEMBL2029755 | | 7.02 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCC(=O)N[C@H](C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 888 | CHEMBL2029755 | | 7.02 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCC(=O)N[C@H](C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 889 | CHEMBL2029760 | | 7.1 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Cc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 890 | CHEMBL302040 | | 8.74 | CHEMBL614309 | 2 | Homo sapiens, None | 2 | CHEMBL614309, CHEMBL1902 | T-cells, FK506-binding protein 1A | CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5ccccc5c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
| 891 | CHEMBL256744 | MICROPEPTIN 103 | 6.02 | CHEMBL612545 | 2 | Homo sapiens, None | 2 | CHEMBL204, CHEMBL612545 | Unchecked, Thrombin | CCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@@H](C)O |
| 892 | CHEMBL2029759 | | 7.04 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)CCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 893 | CHEMBL2029594 | | 7.6 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 894 | CHEMBL2029754 | | 7.1 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCC(=O)NCc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 895 | CHEMBL376906 | | 7.52 | CHEMBL354 | 2 | Escherichia coli | 2 | CHEMBL354 | Escherichia coli | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NC(=O)CCC2=CC3=Cc4c(C)cc(C)n4[B-](F)(F)[N+]3=C2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 896 | CHEMBL1240973 | | 7.15 | CHEMBL614647 | 2 | Homo sapiens | 2 | CHEMBL1250378, CHEMBL614647 | Splicing factor 3B subunit 3, WiDr | CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)NCCOCCOCCNC(=O)CCCCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)CC[C@@H]1C |
| 897 | CHEMBL303180 | | 8.55 | CHEMBL1902 | 2 | Homo sapiens, None | 2 | CHEMBL614309, CHEMBL1902 | T-cells, FK506-binding protein 1A | CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5c(ccn5C)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
| 898 | CHEMBL4080332 | | 7.15 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)C[C@H](O)[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c2c(c1=O)N[C@H]([C@@H]1NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]3CC(=O)CN3C(=O)[C@@H](C(C)C)NC1=O)COC2=O |
| 899 | CHEMBL4094032 | | 9.87 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)C[C@H](O)[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@@H]2CCl)c(N)c1=O |
| 900 | CHEMBL4073368 | | 8.56 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)C[C@H](O)[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@@H]2C)c(N)c1=O |
| 901 | CHEMBL3221540 | | 4.74 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 902 | CHEMBL533772 | | 7.95 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@H](C)CC(C)=CC=C[C@H](OC)[C@@H](C(C)C(O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O |
| 903 | CHEMBL3218946 | | 4.51 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CCCCCO/N=C1\[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\OCCCCC)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@H]1C |
| 904 | CHEMBL3218944 | | 5.46 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL398, CHEMBL3879801 | KB, NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\OCOCCOC)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 905 | CHEMBL3218945 | | 4.76 | CHEMBL398 | 2 | Homo sapiens, None | 2 | CHEMBL398, CHEMBL3879801 | KB, NON-PROTEIN TARGET | C=CCO/N=C1\[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\OCC=C)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@H]1C |
| 906 | CHEMBL3814608 | | 5.3 | CHEMBL2047 | 2 | Homo sapiens | 2 | CHEMBL395, CHEMBL2047 | HepG2, Bile acid receptor FXR | CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(=O)N[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC(=O)O[C@@H]1C)C(C)(C)C |
| 907 | CHEMBL3815164 | | 6.3 | CHEMBL2047 | 2 | Homo sapiens | 2 | CHEMBL395, CHEMBL2047 | HepG2, Bile acid receptor FXR | CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC(=O)O[C@@H]1C |
| 908 | CHEMBL452871 | KAHALALIDE R | 6.85 | CHEMBL387 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL387 | MCF7, NON-PROTEIN TARGET | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)[C@@H](CCC(=O)O)NC(=O)CCCCCC(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)C(C(C)C)NC1=O |
| 909 | CHEMBL3217815 | | 4.79 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(=O)N(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 910 | CHEMBL3220961 | | 4.56 | CHEMBL398 | 2 | Homo sapiens, None | 2 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(=O)N(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 911 | CHEMBL243070 | | 5.36 | CHEMBL365 | 2 | Candida albicans, Cryptococcus neoformans | 2 | CHEMBL365, CHEMBL366 | Candida albicans, Filobasidiella neoformans | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)C(C)=O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| 912 | CHEMBL3222010 | | 4.35 | CHEMBL398 | 2 | Homo sapiens, None | 2 | CHEMBL398, CHEMBL3879801 | NON-PROTEIN TARGET, KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 913 | CHEMBL439714 | | 10.15 | CHEMBL389 | 2 | Mus musculus | 2 | CHEMBL389 | P388 | Cc1c2oc3c(C)c4oc(-c5ccccc5)nc4c(C(=O)N[C@H]4C(=O)N[C@@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)O[C@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 914 | CHEMBL4098358 | | 7.29 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)C[C@H](O)[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@@H]2CO)c(N)c1=O |
| 915 | CHEMBL2369548 | | 6.3 | CHEMBL4830 | 2 | Mus musculus | 2 | CHEMBL4830 | Growth factor receptor-bound protein 2 | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](Cc5ccc(O)cc5)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 916 | CHEMBL267466 | | 8.49 | CHEMBL389 | 2 | Mus musculus | 2 | CHEMBL389 | P388 | Cc1c2oc3c(C)c4oc(-c5ccccc5)nc4c(C(=O)N[C@H]4C(=O)N[C@@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N(C)[C@H](C(C)C)C(=O)O[C@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]2C)cc1=O |
| 917 | CHEMBL2372386 | | 7.51 | CHEMBL386 | 2 | Mus musculus | 2 | CHEMBL386 | L1210 | Cc1c2oc3c(C)c(OC[C@H]4CO4)cc(C(=O)N[C@@H]4C(=O)N[C@@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H]2C)c(N)c1=O |
| 918 | CHEMBL4073381 | | 9.8 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)CC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3[C@@H](C)CC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 919 | CHEMBL442301 | | 10.05 | CHEMBL389 | 2 | Mus musculus | 2 | CHEMBL389 | P388 | Cc1nc2c(C(=O)N[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)O[C@H]3C)c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)c(N)c(=O)c(C)c-4oc3c(C)c2o1 |
| 920 | CHEMBL3326016 | | 4.4 | CHEMBL387 | 2 | Homo sapiens | 2 | CHEMBL387 | MCF7 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCOC(=O)CCCCCCCCC(=O)O[C@H]1[C@@H](C)CCC[C@H]2O[C@H]2C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]1C |
| 921 | CHEMBL405286 | | 8.82 | CHEMBL354 | 2 | Escherichia coli | 2 | CHEMBL354 | Escherichia coli | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCC3=CC4=Cc5c(C)cc(C)n5[B-](F)(F)[N+]4=C3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NC(=O)OCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 922 | CHEMBL406071 | | 8.96 | CHEMBL389 | 2 | Mus musculus | 2 | CHEMBL389 | P388 | Cc1c2oc3c(C)c(O)c(N)c(C(=O)N[C@H]4C(=O)N[C@@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)O[C@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 923 | CHEMBL385161 | | 8.29 | CHEMBL389,CHEMBL389 | 2 | Mus musculus | 2 | CHEMBL389 | P388 | Cc1c2oc3c(C)c(O)c(N)c(C(=O)N[C@H]4C(=O)N[C@@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)O[C@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)cc1=O |
| 924 | CHEMBL602573 | | 7.68 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)N[C@@H](C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)N[C@H](C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O |
| 925 | CHEMBL3326015 | | 6.3 | CHEMBL387 | 2 | Homo sapiens | 2 | CHEMBL387 | MCF7 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCOC(=O)CCCSSCCCC(=O)O[C@H]1[C@@H](C)CCC[C@H]2O[C@H]2C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]1C |
| 926 | CHEMBL419817 | | 9.7 | CHEMBL614309 | 2 | Homo sapiens, None | 2 | CHEMBL614309, CHEMBL1902 | T-cells, FK506-binding protein 1A | CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5c(ccn5C)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
| 927 | CHEMBL267201 | MICROPEPTIN SD1002 | 5.5 | CHEMBL612545,CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 928 | CHEMBL263730 | | 4.15 | CHEMBL2146298 | 2 | Caenorhabditis elegans | 2 | CHEMBL2146298 | Protein skinhead-1 | CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4n3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3n1)C(=O)NC(C)C(=O)N2C |
| 929 | CHEMBL429949 | | 8.28 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 930 | CHEMBL430312 | | 7.74 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CCC1CN(C(=O)O[C@H]2[C@H](C)[C@@H](OC3O[C@H](C)C[C@H](N(C)C(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCc4ccc(Cl)cc4)C(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C(=O)O1 |
| 931 | CHEMBL3734946 | | 6.61 | CHEMBL1865 | 2 | Homo sapiens | 2 | CHEMBL3192, CHEMBL1865 | Histone deacetylase 6, Histone deacetylase 8 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCC(=O)NO)nn3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 932 | CHEMBL3823909 | | 9.7 | CHEMBL379 | 2 | Hepatitis C virus | 2 | CHEMBL379 | Hepatitis C virus | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5c[nH]c([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OCCCCCCO7)n5)cc4)cc3c2)[nH]1)C(C)C |
| 933 | CHEMBL268491 | | 6.85 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 934 | CHEMBL256304 | MICROPEPTIN SD944 | 5.07 | CHEMBL612545,CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 935 | CHEMBL275521 | | 6.92 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 936 | CHEMBL275251 | | 6.37 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOCC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 937 | CHEMBL12666 | | 6.95 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCCC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 938 | CHEMBL416337 | | 5.91 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCN(C)C2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 939 | CHEMBL268489 | | 7.85 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C2CCOC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 940 | CHEMBL267568 | | 8.1 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)OC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 941 | CHEMBL258219 | NOSTOPEPTIN BN920 | 7.51 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 942 | CHEMBL273536 | | 8.05 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OCC2(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 943 | CHEMBL503397 | CYANOPEPTOLIN 954 | 7.4 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C |
| 944 | CHEMBL3314703 | | 5.3 | CHEMBL613107 | 2 | Homo sapiens | 2 | CHEMBL613107 | PBMC | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(OC(=O)c1ccoc1)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O |
| 945 | CHEMBL1939386 | EXCOECARIPHENOL D | 5.16 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c4oc5c(O)c(O)cc(c5c34)C(=O)O[C@@H]3[C@H]1OC(=O)c1cc(O)c(O)c4c1[C@@H]1[C@@]5(C[C@]6(O)OC[C@@H](O)[C@@H]6O[C@@H]5C(O)(O)C(O)(O)[C@]1(O)O4)C(=O)O[C@@H]32)c1cc(O)c(O)c(O)c1 |
| 946 | CHEMBL1946399 | | 6.53 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)CCCNc3ccnc4cc(Cl)ccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 947 | CHEMBL2159136 | | 6.16 | CHEMBL340 | 2 | Homo sapiens | 2 | CHEMBL340 | Cytochrome P450 3A4 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N/c2ccc(OC)cc2)N3C)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O |
| 948 | CHEMBL12204 | | 7.29 | CHEMBL1855 | 2 | Homo sapiens | 2 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 949 | CHEMBL12589 | | 6.66 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCNC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 950 | CHEMBL3581987 | | 5.11 | CHEMBL612794 | 2 | Homo sapiens | 2 | CHEMBL612794, CHEMBL385 | K562, U-937 | CCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/[C@H](C)[C@]1(O)O2)O4)O3 |
| 951 | CHEMBL273466 | | 8.67 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 952 | CHEMBL3735456 | | 6.71 | CHEMBL1865 | 2 | Homo sapiens | 2 | CHEMBL3192, CHEMBL1865 | Histone deacetylase 6, Histone deacetylase 8 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 953 | CHEMBL251461 | BEAUVERICIN H1 | 5.5 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CC(C)[C@H]1OC(=O)[C@H](Cc2cccc(F)c2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O |
| 954 | CHEMBL412634 | | 8.2 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1COC(=O)N1C(=O)O[C@H]1[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C |
| 955 | CHEMBL428008 | | 7.3 | CHEMBL3066 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C2CCCC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 956 | CHEMBL2029585 | | 7.29 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 957 | CHEMBL276217 | | 6.56 | CHEMBL1855 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3066, CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@H]2CC(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 958 | CHEMBL2029753 | | 6.79 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCC(=O)NCCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 959 | CHEMBL2029743 | | 7.21 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccc3ccccc3n2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 960 | CHEMBL2029746 | | 7.3 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cnc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 961 | CHEMBL1946561 | | 7.03 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CCCNc3ccnc4cc(Cl)ccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 962 | CHEMBL2385895 | | 4.77 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CO[C@@H]1CC[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](O)Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N12 |
| 963 | CHEMBL431360 | | 9.7 | CHEMBL614309 | 2 | Homo sapiens, None | 2 | CHEMBL614309, CHEMBL1902 | T-cells, FK506-binding protein 1A | CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5[nH]ccc5c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
| 964 | CHEMBL2029593 | | 6.97 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 965 | CHEMBL2029352 | | 7.05 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCC(=O)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 966 | CHEMBL2029589 | | 7.66 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2ccnc3cc(Cl)ccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 967 | CHEMBL2029589 | | 7.66 | CHEMBL364 | 2 | Homo sapiens, Plasmodium falciparum | 2 | CHEMBL395, CHEMBL364 | HepG2, Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2ccnc3cc(Cl)ccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 968 | CHEMBL563769 | MICROPEPTIN A | 7.16 | CHEMBL612545,CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 969 | CHEMBL2385897 | | 5.37 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
| 970 | CHEMBL404063 | MICROPEPTIN SD999 | 5.4 | CHEMBL612545,CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(=O)c2ccccc2N)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 971 | CHEMBL255437 | MICROPEPTIN SD979 | 5.62 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 972 | CHEMBL255705 | CYANOPEPTOLIN 963A | 6.05 | CHEMBL612545,CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 973 | CHEMBL2385896 | | 4.31 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N2C=CC[C@H](NC1=O)C2=O |
| 974 | CHEMBL412564 | | 8.72 | CHEMBL394 | 2 | Homo sapiens | 2 | CHEMBL614004, CHEMBL394 | HCT-116, A2780 | CC(=O)O[C@H]1[C@@H]2CO[C@@H]2[C@@H]2OCOCCOC(=O)O[C@H]3C(=O)[C@@]2(C)[C@@H]1[C@H](OC(=O)c1ccccc1)[C@]1(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(C)=C3C1(C)C |
| 975 | CHEMBL3736170 | | 7.12 | CHEMBL1865 | 2 | Homo sapiens | 2 | CHEMBL3192, CHEMBL1865 | Histone deacetylase 6, Histone deacetylase 8 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCCC(=O)NO)nn3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 976 | CHEMBL71849 | | 8.27 | CHEMBL614309 | 2 | Homo sapiens, None | 2 | CHEMBL614309, CHEMBL1902 | T-cells, FK506-binding protein 1A | CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
| 977 | CHEMBL1077010 | MOLASSAMIDE | 7.5 | CHEMBL3517 | 2 | Bos taurus, Sus scrofa | 2 | CHEMBL3517, CHEMBL3314 | Elastase 1, Alpha-chymotrypsin | C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCC)[C@@H](C)O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
| 978 | CHEMBL2062540 | STIGONEMAPEPTIN | 6.58 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | C/C=C1/NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
| 979 | CHEMBL1159554 | | 4.85 | CHEMBL378,CHEMBL378 | 2 | Human immunodeficiency virus 1 | 2 | CHEMBL378 | Human immunodeficiency virus 1 | O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]3[C@@H]2OC(=O)[C@@]24CC(=O)[C@@](O)(O[C@@]25C(=O)O[C@H]2C(O)CO[C@@]25O)C2(O)Oc5c(O)c(O)cc(c5C24)C(=O)C[C@@H]13)c1cc(O)c(O)c(O)c1 |
| 980 | CHEMBL1159467 | E181 | 4.8 | CHEMBL2093867 | 2 | Homo sapiens, None | 2 | CHEMBL612545, CHEMBL2093867 | Unchecked, Protein kinase C (PKC) | O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2C2C1=CC(=O)C(O)(O)C2(O)O3 |
| 981 | CHEMBL506814 | PUNICALAGIN | 6.39 | CHEMBL4822 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL4241, CHEMBL4822 | Beta-secretase 1, Squalene monooxygenase | O=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3-c3c1cc(O)c(O)c3O)[C@H](O)O[C@@H]1COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]21 |
| 982 | CHEMBL3903215 | | 9.85 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(OCCN3CCCC3=O)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 983 | CHEMBL2381164 | | 8.16 | CHEMBL2996 | 2 | Homo sapiens | 2 | CHEMBL2996 | Protein kinase C delta | CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4c(Br)cc(Br)c(O)c4Br)O[C@@]1(C3)O2 |
| 984 | CHEMBL290814 | BAFILOMYCIN A1 | 7.52 | CHEMBL2770 | 2 | Homo sapiens, Gallus gallus | 2 | CHEMBL4790, CHEMBL2770 | Vacuolar ATP synthase subunit S1, Adenosinetriphosphatase | CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O |
| 985 | CHEMBL3809344 | | 7.51 | CHEMBL2319 | 2 | Homo sapiens | 2 | CHEMBL2095194, CHEMBL2319 | Coagulation factor VII/tissue factor, Kallikrein 1 | CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2 |
| 986 | CHEMBL2381162 | | 8.46 | CHEMBL2996 | 2 | Homo sapiens | 2 | CHEMBL2996 | Protein kinase C delta | CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)ccc4Br)O[C@@]1(C3)O2 |
| 987 | CHEMBL2381163 | | 8.39 | CHEMBL2996 | 2 | Homo sapiens | 2 | CHEMBL2996 | Protein kinase C delta | CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)c(Br)cc4Br)O[C@@]1(C3)O2 |
| 988 | CHEMBL1081435 | BROMOPHYCOLIDE S | 6.05 | CHEMBL364 | 2 | Plasmodium falciparum, Enterococcus faecium | 2 | CHEMBL364, CHEMBL357 | Plasmodium falciparum, Enterococcus faecium | C=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]3O[C@@]3(C)CC[C@@H](C(C)(C)Br)OC(=O)c3ccc(O)c(c3)C[C@H]12 |
| 989 | CHEMBL580164 | | 8.75 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC1=CC(=O)OC[C@]23C[C@H](O)C(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)C=CC=CC(=O)OCC1)[C@@]3(C)[C@]21CO1 |
| 990 | CHEMBL576350 | | 8.41 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC1=CC(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)C=CC=CC(=O)OCC1)[C@@]3(C)[C@]21CO1 |
| 991 | CHEMBL2323585 | PYRIDOMYCIN | 5.32 | CHEMBL612545 | 2 | Mycobacterium tuberculosis, None | 2 | CHEMBL612545, CHEMBL1849 | Unchecked, Enoyl-[acyl-carrier-protein] reductase | CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O |
| 992 | CHEMBL94413 | | 9.2 | CHEMBL204 | 2 | Homo sapiens | 2 | CHEMBL204, CHEMBL209 | Trypsin I, Thrombin | O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OCCCCOc2ccc(Cl)cc2CN1 |
| 993 | CHEMBL582086 | | 6.81 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 994 | CHEMBL8097 | | 5.21 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C |
| 995 | CHEMBL521387 | | 5.0 | CHEMBL612589 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL400, CHEMBL612589 | 4T1, MDA-MB-231 | C/C1=C/[C@@H](C)C[C@@H](O)/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 |
| 996 | CHEMBL528543 | | 4.54 | CHEMBL400 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL400, CHEMBL612589 | 4T1, MDA-MB-231 | C/C1=C/[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1 |
| 997 | CHEMBL1088172 | | 5.75 | CHEMBL5602 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL5387, CHEMBL5602 | Sonic hedgehog protein | O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 |
| 998 | CHEMBL1087150 | | 5.4 | CHEMBL5387 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL5387, CHEMBL5602 | Sonic hedgehog protein | O=C(C[C@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 |
| 999 | CHEMBL290049 | | 5.24 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C |
| 1000 | CHEMBL4091852 | | 5.34 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)OC(Cc2ccccc2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O |
| 1001 | CHEMBL4089044 | | 5.27 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)OC(c2cccc(Cl)c2)CCCCCCNC(=O)CC[C@@H](C=O)NC1=O |
| 1002 | CHEMBL4092885 | | 5.6 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)OC(Cc2ccccc2)CC/C=C/CNC(=O)CC[C@@H](C=O)NC1=O |
| 1003 | CHEMBL1079558 | | 5.06 | CHEMBL5602 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL5387, CHEMBL5602 | Sonic hedgehog protein | O=C(C[C@H]1C/C=C/CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 |
| 1004 | CHEMBL1081556 | | 6.24 | CHEMBL5602 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL5387, CHEMBL5602 | Sonic hedgehog protein | O=C(C[C@@H]1C/C=C/CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 |
| 1005 | CHEMBL3218564 | | 8.59 | CHEMBL325 | 2 | Homo sapiens | 2 | CHEMBL1865, CHEMBL325 | Histone deacetylase 6, Histone deacetylase 1 | CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2 |
| 1006 | CHEMBL1592372 | | 7.55 | CHEMBL1293224 | 2 | Homo sapiens | 2 | CHEMBL1293224 | Microtubule-associated protein tau | CSCC[C@@H]1NC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC1=O |
| 1007 | CHEMBL4081590 | | 5.89 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)OC(c2ccccc2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O |
| 1008 | CHEMBL84809 | | 5.96 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N(CCO)CCO)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1009 | CHEMBL1079085 | | 5.43 | CHEMBL614245 | 2 | Homo sapiens, None | 2 | CHEMBL614245, CHEMBL3879801 | NON-PROTEIN TARGET, THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](c1ccccc1)OC2=O |
| 1010 | CHEMBL1835659 | SPIRUCHOSTATIN C | 9.03 | CHEMBL325 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL325, CHEMBL2878 | Histone deacetylase 6, Histone deacetylase 1 | CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CC[S+](C)[O-])C(=O)N2)OC(=O)C[C@@H]1O |
| 1011 | CHEMBL2381165 | | 8.89 | CHEMBL2996 | 2 | Homo sapiens | 2 | CHEMBL2996 | Protein kinase C delta | CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccc(I)c(O)c4)O[C@@]1(C3)O2 |
| 1012 | CHEMBL2381166 | | 8.34 | CHEMBL2996 | 2 | Homo sapiens | 2 | CHEMBL2996 | Protein kinase C delta | CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)ccc4I)O[C@@]1(C3)O2 |
| 1013 | CHEMBL1487773 | | 5.2 | CHEMBL3622 | 2 | Bacillus subtilis, Homo sapiens | 2 | CHEMBL1293248, CHEMBL3622 | Cytochrome P450 2C19, 4'-phosphopantetheinyl transferase ffp | CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C |
| 1014 | CHEMBL93904 | | 9.34 | CHEMBL614590 | 2 | Homo sapiens | 2 | CHEMBL398, CHEMBL614590 | KB, KB 3-1 | C/C1=C/C[C@@H](c2ccc3c(c2)ncn3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 |
| 1015 | CHEMBL1242841 | PLADIENOLIDE A | 6.51 | CHEMBL1250378 | 2 | Homo sapiens | 2 | CHEMBL1250378 | Splicing factor 3B subunit 3 | CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)CC[C@@H]1C |
| 1016 | CHEMBL39969 | | 5.23 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C |
| 1017 | CHEMBL3426551 | | 8.43 | CHEMBL387 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL387 | NON-PROTEIN TARGET, MCF7 | CO[C@H]1/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@@H]1/C(C)=C/c1csc(C)n1 |
| 1018 | CHEMBL2311090 | | 5.24 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)CC(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C |
| 1019 | CHEMBL290432 | | 5.24 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C |
| 1020 | CHEMBL269137 | HAPALOSIN | 5.32 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C |
| 1021 | CHEMBL1473901 | | 7.55 | CHEMBL1293231 | 2 | Mus musculus | 2 | CHEMBL1293231 | Nuclear receptor ROR-gamma | C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 |
| 1022 | CHEMBL40070 | | 5.22 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)CC[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C |
| 1023 | CHEMBL2381167 | | 8.01 | CHEMBL2996 | 2 | Homo sapiens | 2 | CHEMBL2996 | Protein kinase C delta | COc1cccc(CCCC[C@@H]2C[C@@H]3C[C@@]4(O[C@H](CCC4(C)C)CC(=O)O[C@@H](CO)CC(=O)O3)O2)c1 |
| 1024 | CHEMBL1173194 | | 7.86 | CHEMBL325 | 2 | Homo sapiens | 2 | CHEMBL3524, CHEMBL325 | Histone deacetylase 4, Histone deacetylase 1 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@H](CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 1025 | CHEMBL96115 | | 9.89 | CHEMBL614590 | 2 | Homo sapiens | 2 | CHEMBL398, CHEMBL614590 | KB, KB 3-1 | C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@@H](c2ccc3c(c2)ncn3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O |
| 1026 | CHEMBL92925 | | 10.05 | CHEMBL398 | 2 | Homo sapiens | 2 | CHEMBL398, CHEMBL614590 | KB, KB 3-1 | Cc1nc2cc([C@@H]3C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1 |
| 1027 | CHEMBL3334620 | | 7.11 | CHEMBL400 | 2 | Homo sapiens | 2 | CHEMBL400, CHEMBL387 | MCF7, MDA-MB-231 | CC(C)[C@@H]1C[C@H](O)[C@H](C)C[C@H](C)C[C@H](C)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)c(I)c2)C(=O)O1 |
| 1028 | CHEMBL3092472 | | 5.48 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL390, CHEMBL3879801 | NON-PROTEIN TARGET, PC-3 | CC[C@@H]1/C=C/[C@H](C(C)O)OC(=O)/C(C)=C\[C@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O |
| 1029 | CHEMBL3092469 | | 6.3 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL390, CHEMBL3879801 | NON-PROTEIN TARGET, PC-3 | CC[C@@H]1/C=C/[C@H](O)[C@H](C)OC(=O)/C(C)=C\[C@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O |
| 1030 | CHEMBL3092470 | | 5.52 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL390, CHEMBL3879801 | NON-PROTEIN TARGET, PC-3 | CC[C@@H]1/C=C/[C@H](O)[C@H](C)OC(=O)/C(C)=C\[C@@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O |
| 1031 | CHEMBL221540 | | 9.0 | CHEMBL613979 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL613979 | NON-PROTEIN TARGET, HUVEC | C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@H](C)[C@H](C)C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 |
| 1032 | CHEMBL2093007 | | 5.48 | CHEMBL1937 | 2 | Homo sapiens | 2 | CHEMBL325, CHEMBL1937 | Histone deacetylase 2, Histone deacetylase 1 | C/C=C1\NC(=O)[C@@H](CSC)NC(=O)[C@@H](C(C)C)CC(=O)C[C@@H](/C=C/CCSC)OC(=O)[C@H](C(C)C)NC1=O |
| 1033 | CHEMBL39858 | | 5.64 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C |
| 1034 | CHEMBL290635 | | 5.37 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)(C)OC(=O)[C@H]1C |
| 1035 | CHEMBL35924 | | 5.21 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)[C@H](O)CC(=O)O1 |
| 1036 | CHEMBL221697 | | 6.52 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL613979 | NON-PROTEIN TARGET, HUVEC | C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 |
| 1037 | CHEMBL601144 | | 7.59 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 |
| 1038 | CHEMBL4071015 | | 5.38 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)OC(CCCc2ccccc2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O |
| 1039 | CHEMBL2313363 | spiruchostatin D | 9.12 | CHEMBL325 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL325, CHEMBL2878 | Histone deacetylase 6, Histone deacetylase 1 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2 |
| 1040 | CHEMBL235300 | | 7.26 | CHEMBL387 | 2 | Homo sapiens | 2 | CHEMBL2093865, CHEMBL387 | MCF7, Histone deacetylase | CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1 |
| 1041 | CHEMBL4081164 | | 5.02 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | C[C@@H]1NC(=O)OC(c2cccc(Cl)c2)CCCCCCNC(=O)CC[C@@H](C=O)NC1=O |
| 1042 | CHEMBL1554023 | | 5.2 | CHEMBL289,CHEMBL289 | 2 | Homo sapiens | 2 | CHEMBL289 | Cytochrome P450 2D6 | C[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H]2CCCN2C1=O |
| 1043 | CHEMBL3334714 | | 4.95 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL614697 | HT-29, MDA-MB-435 | COc1cc(O)cc2c1C(=O)O[C@@H](C)CC[C@@H](O)CC/C=C/C(=O)C2 |
| 1044 | CHEMBL3334712 | | 5.54 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL614697 | HT-29, MDA-MB-435 | COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCC/C=C/C(=O)C2 |
| 1045 | CHEMBL1080091 | | 4.62 | CHEMBL5602 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL5387, CHEMBL5602 | Sonic hedgehog protein | O=C(C[C@@H]1C/C=C/CCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1 |
| 1046 | CHEMBL1079086 | | 5.58 | CHEMBL614245 | 2 | Homo sapiens, None | 2 | CHEMBL614245, CHEMBL3879801 | NON-PROTEIN TARGET, THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)/C=C\C[C@@H](C)OC2=O |
| 1047 | CHEMBL1079087 | | 5.98 | CHEMBL614245 | 2 | Homo sapiens, None | 2 | CHEMBL614245, CHEMBL3879801 | NON-PROTEIN TARGET, THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@@H](C)OC2=O |
| 1048 | CHEMBL1078955 | | 7.51 | CHEMBL614245 | 2 | Homo sapiens, None | 2 | CHEMBL614245, CHEMBL3879801 | NON-PROTEIN TARGET, THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C(F)(F)F)OC2=O |
| 1049 | CHEMBL1435684 | | 6.8 | CHEMBL3622,CHEMBL3622 | 2 | Homo sapiens | 2 | CHEMBL3622 | Cytochrome P450 2C19 | CO[C@H]1COC(=O)CCC[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C |
| 1050 | CHEMBL1553405 | | 5.5 | CHEMBL289 | 2 | Homo sapiens | 2 | CHEMBL289, CHEMBL4801 | Cytochrome P450 2D6, Caspase-1 | CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)CCC[C@@H]1C |
| 1051 | CHEMBL1475395 | | 5.4 | CHEMBL1293224 | 2 | Homo sapiens | 2 | CHEMBL1293224 | Microtubule-associated protein tau | CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C |
| 1052 | CHEMBL1554628 | | 5.4 | CHEMBL1075138 | 2 | Homo sapiens | 2 | CHEMBL1075138, CHEMBL3577 | Tyrosyl-DNA phosphodiesterase 1, Aldehyde dehydrogenase 1A1 | CO[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]1C |
| 1053 | CHEMBL1476850 | | 5.4 | CHEMBL3622 | 2 | Homo sapiens | 2 | CHEMBL289, CHEMBL3622 | Cytochrome P450 2D6, Cytochrome P450 2C19 | CO[C@@H]1/C=C\CC(=O)N2CCC[C@@H]2C(=O)OC[C@H](C)C(=O)OC[C@H]1C |
| 1054 | CHEMBL3334713 | | 4.86 | CHEMBL384 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL614697 | HT-29, MDA-MB-435 | C[C@H]1CCCCC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1 |
| 1055 | CHEMBL3828395 | | 4.28 | CHEMBL391 | 2 | Homo sapiens, Chlorocebus aethiops | 2 | CHEMBL387, CHEMBL391 | MCF7, Vero | COc1cc(O)c2c(c1)/C=C/CCC[C@@H](O)CCC[C@H](C)OC2=O |
| 1056 | CHEMBL3400936 | | 6.87 | CHEMBL612545,CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | C/C1=C\CCC(C)(O)C(C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O |
| 1057 | CHEMBL3400935 | | 6.68 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | C/C1=C\CCC(C)C(C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O |
| 1058 | CHEMBL1078776 | | 7.16 | CHEMBL614245 | 2 | Homo sapiens, None | 2 | CHEMBL614245, CHEMBL3879801 | NON-PROTEIN TARGET, THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\CCOC2=O |
| 1059 | CHEMBL1734306 | | 5.77 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H](O)/C=C/C(=O)O1 |
| 1060 | CHEMBL1079178 | | 5.89 | CHEMBL614245 | 2 | Homo sapiens, None | 2 | CHEMBL614245, CHEMBL3879801 | NON-PROTEIN TARGET, THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)/C(F)=C/OC2=O |
| 1061 | CHEMBL1078175 | | 7.44 | CHEMBL614245 | 2 | Homo sapiens, None | 2 | CHEMBL614245, CHEMBL3879801 | NON-PROTEIN TARGET, THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C/OC2=O |
| 1062 | CHEMBL3920268 | | 6.16 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H](O)/C=C\1 |
| 1063 | CHEMBL3919867 | | 5.92 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | C[C@H]1CCC[C@@H](O)/C=C/C=C\[C@H](O)/C=C/C(=O)O1 |
| 1064 | CHEMBL3891809 | | 5.41 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | C[C@H]1CCC[C@@H](O)/C=C/C=C\[C@@H](O)/C=C/C(=O)O1 |
| 1065 | CHEMBL3928290 | | 4.68 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | C[C@H]1CCC/C=C\[C@H](O)/C=C\[C@H](O)/C=C/C(=O)O1 |
| 1066 | CHEMBL125990 | | 8.41 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CN(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 |
| 1067 | CHEMBL1097787 | AIGIALOMYCIN B | 6.19 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | COc1cc(O)c2c(c1)[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@@H](O)/C=C/C[C@H](C)OC2=O |
| 1068 | CHEMBL1094695 | PAECILOMYCIN F | 5.96 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@H](O)CCC[C@H](C)OC2=O |
| 1069 | CHEMBL3827116 | | 4.32 | CHEMBL391 | 2 | Homo sapiens, Chlorocebus aethiops | 2 | CHEMBL398, CHEMBL391 | KB, Vero | CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2 |
| 1070 | CHEMBL3828436 | | 4.36 | CHEMBL391 | 2 | Homo sapiens, Chlorocebus aethiops | 2 | CHEMBL398, CHEMBL391 | KB, Vero | CCC(=O)Oc1cc(O)c2c(c1)/C=C/CCCC(=O)CCC[C@H](C)OC2=O |
| 1071 | CHEMBL1599900 | | 5.94 | CHEMBL612545 | 2 | Homo sapiens, None | 2 | CHEMBL3797, CHEMBL612545 | Unchecked, Serine-protein kinase ATM | CCC[C@@H]1CCCC/C=C\CCCC(=O)OCCN1C(=O)OC(C)(C)C |
| 1072 | CHEMBL1363122 | | 5.04 | CHEMBL612545 | 2 | Homo sapiens, None | 2 | CHEMBL3797, CHEMBL612545 | Unchecked, Serine-protein kinase ATM | CCC[C@H]1CCCC/C=C\CCCC(=O)OCCN1C(=O)OC(C)(C)C |
| 1073 | CHEMBL1476983 | | 6.95 | CHEMBL1293224 | 2 | Homo sapiens | 2 | CHEMBL1293224, CHEMBL3622 | Microtubule-associated protein tau, Cytochrome P450 2C19 | CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C |
| 1074 | CHEMBL1169410 | | 4.4 | CHEMBL612558 | 2 | | 2 | CHEMBL612558 | ADMET | C=C1CCC[C@@H]2CCC[C@@H](C/C=C\C(=O)O[C@H](CO)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 |
| 1075 | CHEMBL1592717 | | 6.6 | CHEMBL4261,CHEMBL4261 | 2 | Homo sapiens | 2 | CHEMBL4261 | Hypoxia-inducible factor 1 alpha | CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@@H](O)[C@@H](COC(=O)C/C=C\[C@H]1C)O2 |
| 1076 | CHEMBL3827166 | | 4.48 | CHEMBL398 | 2 | Homo sapiens, Chlorocebus aethiops | 2 | CHEMBL398, CHEMBL391 | KB, Vero | CCC(=O)Oc1cc(O)c2c(c1)/C=C/CCC[C@H](O)CCC[C@H](C)OC2=O |
| 1077 | CHEMBL1669776 | | 5.54 | CHEMBL3507 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3507, CHEMBL208 | Progesterone receptor, Mineralocorticoid receptor | CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCCCC2 |
| 1078 | CHEMBL1097699 | | 7.15 | CHEMBL614245 | 2 | Homo sapiens | 2 | CHEMBL614245, CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1, THP-1 | C[C@@H]1OC(=O)c2c(O)cc(NCCO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1079 | CHEMBL2216826 | | 8.28 | CHEMBL3587 | 2 | Homo sapiens | 2 | CHEMBL3956, CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1, Mitogen-activated protein kinase kinase kinase 1 | CCNc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O |
| 1080 | CHEMBL1080987 | | 4.52 | CHEMBL5387 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL5387, CHEMBL5602 | Sonic hedgehog protein | O=C(C[C@H]1C/C=C/CCCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1 |
| 1081 | CHEMBL1079557 | | 5.24 | CHEMBL5602 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL5387, CHEMBL5602 | Sonic hedgehog protein | O=C(C[C@@H]1C/C=C/CCCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1 |
| 1082 | CHEMBL3828524 | | 4.21 | CHEMBL387 | 2 | Homo sapiens | 2 | CHEMBL398, CHEMBL387 | KB, MCF7 | CCOc1cc(O)c2c(c1)/C=C/CCC[C@@H](O)CCC[C@H](C)OC2=O |
| 1083 | CHEMBL1094508 | PAECILOMYCIN E | 7.7 | CHEMBL364 | 2 | Plasmodium falciparum | 2 | CHEMBL364 | Plasmodium falciparum | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@@H](O)CCC[C@H](C)OC2=O |
| 1084 | CHEMBL1669774 | | 6.09 | CHEMBL3507 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL3507, CHEMBL208 | Progesterone receptor, Mineralocorticoid receptor | CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCCC2 |
| 1085 | CHEMBL1669762 | | 5.56 | CHEMBL3507 | 2 | Homo sapiens, Rattus norvegicus | 2 | CHEMBL206, CHEMBL3507 | Mineralocorticoid receptor, Estrogen receptor alpha | CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)O[C@H](C)CCCCCCC2 |
| 1086 | CHEMBL3828162 | | 4.87 | CHEMBL391 | 2 | Homo sapiens, Chlorocebus aethiops | 2 | CHEMBL398, CHEMBL391 | KB, Vero | CC(=O)Oc1cc(O)c2c(c1)/C=C/CCC[C@H](O)CCC[C@H](C)OC2=O |
| 1087 | CHEMBL3827713 | | 4.29 | CHEMBL398 | 2 | Homo sapiens | 2 | CHEMBL398, CHEMBL387 | KB, MCF7 | CC(=O)Oc1cc(O)c2c(c1)/C=C/CCC[C@@H](O)CCC[C@H](C)OC2=O |
| 1088 | CHEMBL1076336 | | 5.0 | CHEMBL5602 | 2 | Mus musculus, Homo sapiens | 2 | CHEMBL5387, CHEMBL5602 | Sonic hedgehog protein | O=C(C[C@H]1C/C=C/CCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1 |
| 1089 | CHEMBL1078263 | | 6.62 | CHEMBL614245 | 2 | Homo sapiens, None | 2 | CHEMBL614245, CHEMBL3879801 | NON-PROTEIN TARGET, THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](OC)[C@H](C)OC2=O |
| 1090 | CHEMBL1078777 | | 7.23 | CHEMBL614245 | 2 | Homo sapiens, None | 2 | CHEMBL614245, CHEMBL3879801 | NON-PROTEIN TARGET, THP-1 | CC[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OC)cc(O)c2C(=O)O1 |
| 1091 | CHEMBL1077368 | | 5.28 | CHEMBL614245 | 2 | Homo sapiens, None | 2 | CHEMBL614245, CHEMBL3879801 | NON-PROTEIN TARGET, THP-1 | CC[C@@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OC)cc(O)c2C(=O)O1 |
| 1092 | CHEMBL1078698 | | 6.87 | CHEMBL614245,CHEMBL612794 | 2 | Homo sapiens | 2 | CHEMBL614245, CHEMBL612794 | U-937, THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1093 | CHEMBL3287006 | | 7.11 | CHEMBL325 | 2 | Homo sapiens | 2 | CHEMBL1829, CHEMBL325 | Histone deacetylase 3, Histone deacetylase 1 | CC(C)[C@@H]1NC(=O)c2csc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| 1094 | CHEMBL313199 | | 8.96 | CHEMBL321 | 2 | Homo sapiens | 2 | CHEMBL321, CHEMBL3706 | Matrix metalloproteinase 9, ADAM17 | CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 |
| 1095 | CHEMBL1242374 | PLADIENOLIDE F | 5.67 | CHEMBL1250378 | 2 | Homo sapiens | 2 | CHEMBL1250378 | Splicing factor 3B subunit 3 | CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)CC[C@@H]1C |
| 1096 | CHEMBL1474497 | | 5.5 | CHEMBL3622,CHEMBL3622 | 2 | Homo sapiens | 2 | CHEMBL3622 | Cytochrome P450 2C19 | CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@H]1C |
| 1097 | CHEMBL3809909 | | 8.85 | CHEMBL2095194 | 2 | Homo sapiens | 2 | CHEMBL2095194, CHEMBL2319 | Coagulation factor VII/tissue factor, Kallikrein 1 | CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2 |
| 1098 | CHEMBL3951355 | | 8.92 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C(=O)N3CCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1099 | CHEMBL3956442 | | 9.21 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | CC[C@@H](C(=O)O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)ncc(F)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
| 1100 | CHEMBL3986081 | | 10.3 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(O[C@@H]3CCOC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1101 | CHEMBL3902759 | | 9.92 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(c4nnn[nH]4)CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1102 | CHEMBL3979309 | | 9.05 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc([C@@H](CC(F)F)C(=O)O)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
| 1103 | CHEMBL1159468 | | 4.7 | CHEMBL2093867 | 2 | Homo sapiens, None | 2 | CHEMBL612545, CHEMBL2093867 | Unchecked, Protein kinase C (PKC) | O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1 |
| 1104 | CHEMBL3775034 | | 5.06 | CHEMBL385 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | COC(=O)[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)/C=C/[C@H](CO)NC(=O)[C@@H](C)[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)OC1=O |
| 1105 | CHEMBL3775146 | | 4.84 | CHEMBL385 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | COC(=O)[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)/C=C/[C@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCC(C)C)OC1=O |
| 1106 | CHEMBL3774976 | | 5.04 | CHEMBL385 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | COC(=O)[C@H](O)[C@H]1NC(=O)CN(C)C(=O)/C=C/[C@@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCC(C)C)OC1=O |
| 1107 | CHEMBL3775820 | | 5.28 | CHEMBL385 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | COC(=O)[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)/C=C/[C@H](CO)NC(=O)[C@H](C)[C@@H]([C@@H](C)CCCCCCCCCCCC(C)C)OC1=O |
| 1108 | CHEMBL3774592 | | 6.64 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 |
| 1109 | CHEMBL3775355 | | 6.37 | CHEMBL385 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(=O)OC)C(=O)O[C@@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 |
| 1110 | CHEMBL3775644 | | 5.71 | CHEMBL385 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(=O)OC)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 |
| 1111 | CHEMBL3774666 | | 5.78 | CHEMBL385 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(=O)OC)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1 |
| 1112 | CHEMBL3775955 | | 6.62 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(=O)OC)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1 |
| 1113 | CHEMBL1915490 | PORPOISAMIDE A | 4.6 | CHEMBL394 | 2 | Homo sapiens | 2 | CHEMBL615023, CHEMBL394 | U2OS, HCT-116 | CCCCC[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C |
| 1114 | CHEMBL1915491 | PORPOISAMIDE B | 4.68 | CHEMBL394 | 2 | Homo sapiens | 2 | CHEMBL615023, CHEMBL394 | U2OS, HCT-116 | CCCCC[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@@H]1C |
| 1115 | CHEMBL1256605 | | 5.89 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 |
| 1116 | CHEMBL1915711 | PALMEROLIDE G | 8.15 | CHEMBL612545 | 2 | Homo sapiens, None | 2 | CHEMBL614610, CHEMBL612545 | UACC-62, Unchecked | CC(C)=CC(=O)N/C=C/C(C)=C\[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/[C@@H](O)CCC/C=C/C(=O)O1 |
| 1117 | CHEMBL1915710 | PALMEROLIDE F | 7.2 | CHEMBL612545 | 2 | Homo sapiens, None | 2 | CHEMBL614610, CHEMBL612545 | UACC-62, Unchecked | C=C(C)CC(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/[C@@H](O)CCC/C=C/C(=O)O1 |
| 1118 | CHEMBL2063077 | | 8.96 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1cccnc1O2)C(=O)NS(=O)(=O)C1CC1 |
| 1119 | CHEMBL2063083 | | 8.72 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1ncccc1O2)C(=O)NS(=O)(=O)C1CC1 |
| 1120 | CHEMBL558945 | | 7.79 | CHEMBL392 | 2 | Homo sapiens | 2 | CHEMBL392, CHEMBL387 | MCF7, A549 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2OC(c3ccccc3)=N[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 1121 | CHEMBL1711599 | | 4.75 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O |
| 1122 | CHEMBL3907868 | | 8.92 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
| 1123 | CHEMBL3977297 | | 9.85 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(O[C@@H](C)CO)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1124 | CHEMBL3892246 | | 9.64 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(O[C@@H]3COC[C@@H]3O)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1125 | CHEMBL1699081 | | 4.92 | CHEMBL5113 | 2 | Homo sapiens | 2 | CHEMBL5113 | Orexin receptor 1 | O=C1N[C@@H](c2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1 |
| 1126 | CHEMBL3983744 | | 9.34 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(OC[C@H](C)O)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1127 | CHEMBL3969432 | | 9.85 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | COC[C@H](C)Oc1c(F)cc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
| 1128 | CHEMBL227907 | ISARIDIN E | 4.91 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CC(C)CC1OC(=O)CCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O |
| 1129 | CHEMBL4108209 | | 7.96 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCOC(=O)N2 |
| 1130 | CHEMBL2407690 | | 5.0 | CHEMBL3879801 | 2 | | 2 | CHEMBL3879801 | NON-PROTEIN TARGET | CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O |
| 1131 | CHEMBL279862 | | 6.7 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CCCCC1COC(=O)CC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 |
| 1132 | CHEMBL331085 | | 8.41 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CC(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 |
| 1133 | CHEMBL509769 | | 7.08 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC1CC1 |
| 1134 | CHEMBL555516 | | 6.53 | CHEMBL387 | 2 | Homo sapiens | 2 | CHEMBL392, CHEMBL387 | MCF7, A549 | CCc1ccc(C2=N[C@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c4csc(C)n4)C[C@@H]3O2)cc1 |
| 1135 | CHEMBL1171466 | | 8.35 | CHEMBL325 | 2 | Homo sapiens | 2 | CHEMBL3524, CHEMBL325 | Histone deacetylase 4, Histone deacetylase 1 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](Cc3ccccc3)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 1136 | CHEMBL3260946 | | 7.12 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL392, CHEMBL3879801 | NON-PROTEIN TARGET, A549 | CCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)c3ccccc3CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2 |
| 1137 | CHEMBL350017 | | 10.52 | CHEMBL372 | 2 | Homo sapiens | 2 | CHEMBL372 | Homo sapiens | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C[C@@H](C)NC2=O)cc1Cl |
| 1138 | CHEMBL1368499 | | 4.71 | CHEMBL1293264 | 2 | Homo sapiens, Escherichia coli | 2 | CHEMBL227, CHEMBL1293264 | Beta-galactosidase, Type-1 angiotensin II receptor | O=C1NC[C@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1 |
| 1139 | CHEMBL1733880 | | 5.24 | CHEMBL612545 | 2 | None, Rattus norvegicus | 2 | CHEMBL614576, CHEMBL612545 | Unchecked, H9c2 | O=C1NC[C@H](c2ccccc2)OC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1 |
| 1140 | CHEMBL1731097 | | 4.71 | CHEMBL612545 | 2 | | 2 | CHEMBL612545 | Unchecked | O=C1N[C@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1 |
| 1141 | CHEMBL1715575 | | 5.12 | CHEMBL612545 | 2 | None, Rattus norvegicus | 2 | CHEMBL614576, CHEMBL612545 | Unchecked, H9c2 | O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1 |
| 1142 | CHEMBL3970623 | | 9.47 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(OC[C@H](O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1143 | CHEMBL3913920 | | 9.36 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | [C-]#[N+]C1(COc2c(F)cc3cc2CN(C)C(=O)[C@H](Nc2ccc4c(N)nccc4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)CC1 |
| 1144 | CHEMBL3347530 | | 6.75 | CHEMBL4462 | 2 | Homo sapiens | 2 | CHEMBL4462 | NAD-dependent deacetylase sirtuin 2 | CCCCCCCCCCC[C@]1(CO)CCCC(=O)O[C@](CO)(CCCCCCCCCCC)CCCC(=O)O1 |
| 1145 | CHEMBL3774958 | | 5.12 | CHEMBL385 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | COC(=O)[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)/C=C/[C@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCCC(C)C)OC1=O |
| 1146 | CHEMBL3775624 | | 6.41 | CHEMBL385 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(=O)OC)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 |
| 1147 | CHEMBL540728 | | 8.72 | CHEMBL387 | 2 | Homo sapiens | 2 | CHEMBL392, CHEMBL387 | MCF7, A549 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2OC(c3ccc(C)cc3)=N[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 1148 | CHEMBL324549 | | 8.19 | CHEMBL3332 | 2 | Homo sapiens, Sus scrofa | 2 | CHEMBL3332, CHEMBL372 | Homo sapiens, ADAM17 | CS(=O)(=O)c1ccccc1-c1ccc(C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N3CCOCC3)CCCCNC(=O)OCCC[C@@H]2C(=O)NO)cc1 |
| 1149 | CHEMBL585404 | | 10.22 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 |
| 1150 | CHEMBL3949417 | | 9.51 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C(C)(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1151 | CHEMBL3895397 | | 8.74 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | COC[C@H](C)S(=O)(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)ncc(F)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
| 1152 | CHEMBL3920165 | | 9.7 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | COCCCOc1c(F)cc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
| 1153 | CHEMBL3915633 | | 9.77 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(O[C@H](C)CO)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1154 | CHEMBL3930738 | | 10.7 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(O[C@H]3CCOC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)nccc2c1 |
| 1155 | CHEMBL328224 | | 9.42 | CHEMBL398 | 2 | Homo sapiens | 2 | CHEMBL398, CHEMBL614590 | KB, KB 3-1 | C/C1=C/C[C@@H](c2ccc3cccnc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 |
| 1156 | CHEMBL4114547 | | 8.96 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1cc(C)c(c(C)c1)CCOC(=O)N2 |
| 1157 | CHEMBL1242654 | PLADIENOLIDE E | 7.23 | CHEMBL1250378 | 2 | Homo sapiens | 2 | CHEMBL1250378 | Splicing factor 3B subunit 3 | CC[C@H](O)[C@](C)(O)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C |
| 1158 | CHEMBL1242467 | PLADIENOLIDE C | 8.3 | CHEMBL1250378 | 2 | Homo sapiens | 2 | CHEMBL1250378 | Splicing factor 3B subunit 3 | CCC(=O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C |
| 1159 | CHEMBL40333 | | 5.21 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C |
| 1160 | CHEMBL1171465 | | 6.79 | CHEMBL325 | 2 | Homo sapiens | 2 | CHEMBL3524, CHEMBL325 | Histone deacetylase 4, Histone deacetylase 1 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](CC)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 1161 | CHEMBL3260947 | | 5.55 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL392, CHEMBL3879801 | NON-PROTEIN TARGET, A549 | CCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)/C=C\CCc3coc(C=C(C)C)n3)C[C@H](CC(=O)O1)O2 |
| 1162 | CHEMBL244368 | FIJIANOLIDE G | 5.04 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL394, CHEMBL614697 | MDA-MB-435, HCT-116 | C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 |
| 1163 | CHEMBL347270 | | 6.1 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL614697 | HT-29, MDA-MB-435 | C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@H](O)C1)O2 |
| 1164 | CHEMBL155626 | | 6.54 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL614697 | HT-29, MDA-MB-435 | C=C1C[C@H](O)/C=C/C[C@@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)OC(=O)/C=C\C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2 |
| 1165 | CHEMBL422513 | | 5.37 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL614697 | HT-29, MDA-MB-435 | C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@H](O)C1)O2 |
| 1166 | CHEMBL154035 | | 5.56 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL614697 | HT-29, MDA-MB-435 | C=C1C[C@H](O)/C=C/C[C@@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)OC(=O)/C=C/C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2 |
| 1167 | CHEMBL389575 | FIJIANOLIDE E | 6.16 | CHEMBL394 | 2 | Homo sapiens | 2 | CHEMBL394, CHEMBL614697 | MDA-MB-435, HCT-116 | C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)OC([C@@H](O)/C=C/[C@@H]3CC(C)=CC(=O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 |
| 1168 | CHEMBL3808801 | | 8.89 | CHEMBL2095194 | 2 | Homo sapiens | 2 | CHEMBL2095194, CHEMBL2319 | Coagulation factor VII/tissue factor, Kallikrein 1 | CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O |
| 1169 | CHEMBL3809993 | | 6.81 | CHEMBL2319 | 2 | Homo sapiens | 2 | CHEMBL2095194, CHEMBL2319 | Coagulation factor VII/tissue factor, Kallikrein 1 | CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@H](Nc2ccc3c(N)nccc3c2)C1=O |
| 1170 | CHEMBL3907376 | | 7.7 | CHEMBL2095194 | 2 | Homo sapiens | 2 | CHEMBL2095194, CHEMBL2319 | Coagulation factor VII/tissue factor, Kallikrein 1 | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cccc(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1171 | CHEMBL40037 | | 5.25 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)C(C)(C)OC(=O)[C@H]1C |
| 1172 | CHEMBL38932 | | 5.22 | CHEMBL4302 | 2 | Homo sapiens | 2 | CHEMBL4302 | P-glycoprotein 1 | CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)[C@H](OCOC)CC(=O)O1 |
| 1173 | CHEMBL328208 | | 9.85 | CHEMBL614590 | 2 | Homo sapiens | 2 | CHEMBL398, CHEMBL614590 | KB, KB 3-1 | Cc1nc2cc([C@@H]3C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2n1C |
| 1174 | CHEMBL95328 | | 9.68 | CHEMBL614590 | 2 | Homo sapiens | 2 | CHEMBL398, CHEMBL614590 | KB, KB 3-1 | C/C1=C/C[C@@H](c2ccc3c(c2)nc(C)n3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 |
| 1175 | CHEMBL2381160 | | 6.16 | CHEMBL2996 | 2 | Homo sapiens | 2 | CHEMBL2996 | Protein kinase C delta | CC(=O)Nc1ccc(O)cc1CCCC[C@@H]1C[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O1 |
| 1176 | CHEMBL2381161 | | 7.44 | CHEMBL2996 | 2 | Homo sapiens | 2 | CHEMBL2996 | Protein kinase C delta | CC(=O)Nc1ccc(CCCC[C@@H]2C[C@@H]3C[C@@]4(O[C@H](CCC4(C)C)CC(=O)O[C@@H](CO)CC(=O)O3)O2)cc1O |
| 1177 | CHEMBL3259831 | | 6.36 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL392, CHEMBL3879801 | NON-PROTEIN TARGET, A549 | C/C=C\c1nc(CC/C=C\C(=O)O[C@@H]2C[C@H]3/C=C(/C)C[C@H](OC)C[C@H](CCC)OC(=O)C[C@@H](C2)O3)co1 |
| 1178 | CHEMBL193919 | | 7.3 | CHEMBL612558 | 2 | | 2 | CHEMBL612558 | ADMET | C=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 |
| 1179 | CHEMBL365169 | | 6.37 | CHEMBL612558 | 2 | | 2 | CHEMBL612558 | ADMET | C=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](O)C1)O2 |
| 1180 | CHEMBL3908500 | | 9.44 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c(N)nccc2c1 |
| 1181 | CHEMBL400438 | | 8.7 | CHEMBL4822,CHEMBL4822 | 2 | Homo sapiens | 2 | CHEMBL4822 | Beta-secretase 1 | CN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O |
| 1182 | CHEMBL4110036 | | 7.42 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | CC(C)S(=O)(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1cc(F)c3c(N)nccc3c1)c1ccc(cc1)CCOC(=O)N2 |
| 1183 | CHEMBL3126407 | | 6.07 | CHEMBL399 | 2 | Homo sapiens | 2 | CHEMBL614917, CHEMBL399 | HeLa, SK-MEL-2 | CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C/C(=O)O1)=C\CN(C)C |
| 1184 | CHEMBL3628747 | | 6.17 | CHEMBL394 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL394 | NON-PROTEIN TARGET, HCT-116 | CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1 |
| 1185 | CHEMBL3260944 | | 8.6 | CHEMBL392 | 2 | Homo sapiens, None | 2 | CHEMBL392, CHEMBL3879801 | NON-PROTEIN TARGET, A549 | CCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)/C(C)=C\CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2 |
| 1186 | CHEMBL3967595 | | 9.85 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2ccnc(N)c2cc1F |
| 1187 | CHEMBL3260940 | | 9.3 | CHEMBL392 | 2 | Homo sapiens, None | 2 | CHEMBL392, CHEMBL3879801 | NON-PROTEIN TARGET, A549 | CCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)/C=C\CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2 |
| 1188 | CHEMBL3906646 | | 9.82 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(OC(CF)CF)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1189 | CHEMBL3901206 | | 9.6 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | COc1cc2c(F)cc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2ccnc(N)c2cc1F |
| 1190 | CHEMBL3922904 | | 9.3 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C(F)F)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1191 | CHEMBL4106751 | | 8.7 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2cc(C)c1C(F)(F)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1192 | CHEMBL3917941 | | 9.18 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c(N)nccc2c1 |
| 1193 | CHEMBL3961226 | | 9.77 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2ccnc(N)c2cc1F |
| 1194 | CHEMBL3774614 | | 6.0 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL3879801, CHEMBL385 | K562, NON-PROTEIN TARGET | C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1 |
| 1195 | CHEMBL2420698 | | 7.37 | CHEMBL394 | 2 | Homo sapiens, None | 2 | CHEMBL612545, CHEMBL394 | Unchecked, HCT-116 | CC[C@H](OC)[C@@H](C)[C@H]1C[C@@H]1[C@@H](O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C |
| 1196 | CHEMBL327710 | | 6.21 | CHEMBL286 | 2 | Homo sapiens | 2 | CHEMBL286 | Renin | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 1197 | CHEMBL1256603 | | 5.85 | CHEMBL612545 | 2 | Hepatitis C virus, None | 2 | CHEMBL379, CHEMBL612545 | Hepatitis C virus, Unchecked | CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3BOCC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 |
| 1198 | CHEMBL3973659 | | 9.55 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | Cc1cc2ccc1[C@@H](CF)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 |
| 1199 | CHEMBL3260945 | | 8.2 | CHEMBL392 | 2 | Homo sapiens, None | 2 | CHEMBL392, CHEMBL3879801 | NON-PROTEIN TARGET, A549 | CCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)/C=C(/C)CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2 |
| 1200 | CHEMBL3939509 | | 8.64 | CHEMBL3991 | 2 | Homo sapiens | 2 | CHEMBL3991 | Coagulation factor VII | CCS(=O)(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)ncc(F)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
| 1201 | CHEMBL2420695 | | 8.43 | CHEMBL394 | 2 | Homo sapiens, None | 2 | CHEMBL612545, CHEMBL394 | Unchecked, HCT-116 | CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C |
| 1202 | CHEMBL2420603 | | 8.68 | CHEMBL612545 | 2 | Homo sapiens, None | 2 | CHEMBL612545, CHEMBL394 | Unchecked, HCT-116 | CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C |
| 1203 | CHEMBL3260941 | | 7.58 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL392, CHEMBL3879801 | NON-PROTEIN TARGET, A549 | CCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)CCCCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2 |
| 1204 | CHEMBL3260942 | | 6.7 | CHEMBL3879801 | 2 | Homo sapiens, None | 2 | CHEMBL392, CHEMBL3879801 | NON-PROTEIN TARGET, A549 | CCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)/C=C\CCc3coc(CCCNC(=O)OC)n3)C[C@H](CC(=O)O1)O2 |
| 1205 | CHEMBL1728519 | | 6.28 | CHEMBL5113 | 2 | Homo sapiens | 2 | CHEMBL5113 | Orexin receptor 1 | CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O |
| 1206 | CHEMBL421999 | | 6.62 | CHEMBL614697 | 2 | Homo sapiens | 2 | CHEMBL384, CHEMBL614697 | HT-29, MDA-MB-435 | C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 |
| 1207 | CHEMBL554564 | | 9.04 | CHEMBL392 | 2 | Homo sapiens | 2 | CHEMBL392, CHEMBL387 | MCF7, A549 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2OC(c3cccnc3)=N[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
| 1208 | CHEMBL1778046 | | 6.92 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1209 | CHEMBL1256536 | | 5.62 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | C=C(C)CN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@]2(C)O)[C@@H]1O |
| 1210 | CHEMBL1256539 | | 6.46 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1211 | CHEMBL1778054 | | 6.46 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1212 | CHEMBL1256537 | | 6.51 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1213 | CHEMBL335696 | | 6.82 | CHEMBL347 | 1 | Streptococcus pneumoniae | 1 | CHEMBL347 | Streptococcus pneumoniae | C=CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O |
| 1214 | CHEMBL1256555 | | 6.52 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C |
| 1215 | CHEMBL2159139 | | 5.1 | CHEMBL340 | 1 | Homo sapiens | 1 | CHEMBL340 | Cytochrome P450 3A4 | CC/N=C1\O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)O[C@H](C)C[C@@H]2N1C |
| 1216 | CHEMBL1774288 | | 5.57 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | C=CCO/N=C1/[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C |
| 1217 | CHEMBL1774301 | | 4.6 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | C=CO[C@]1(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O |
| 1218 | CHEMBL2159138 | | 5.54 | CHEMBL340 | 1 | Homo sapiens | 1 | CHEMBL340 | Cytochrome P450 3A4 | CC/N=C1\O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)O[C@H](C)C[C@@H]2N1C |
| 1219 | CHEMBL382132 | | 5.43 | CHEMBL354 | 1 | Escherichia coli | 1 | CHEMBL354 | Escherichia coli | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1220 | CHEMBL1774291 | | 4.89 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | C=CCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1221 | CHEMBL1256535 | | 6.44 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1222 | CHEMBL1774287 | | 5.8 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CCCO/N=C1/[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C |
| 1223 | CHEMBL1774293 | | 4.07 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CCNC(=O)N1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1224 | CHEMBL1256558 | | 7.0 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C |
| 1225 | CHEMBL1778050 | | 7.62 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1226 | CHEMBL1778155 | | 7.0 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1227 | CHEMBL1256547 | | 7.0 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1228 | CHEMBL1774290 | | 4.8 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1229 | CHEMBL1159466 | | 4.96 | CHEMBL2093867 | 1 | Homo sapiens | 1 | CHEMBL2093867 | Protein kinase C (PKC) | O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2C2C1=CC(=O)C(O)(O)C2(O)O3 |
| 1230 | CHEMBL3356718 | | 6.41 | CHEMBL3559639 | 1 | Hepatitis C virus | 1 | CHEMBL3559639 | Nonstructural protein NS3-4A | C=CCCCS(=O)(=O)NC(=O)c1ccccc1NC(=O)[C@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)OCC/C=C/c2cc(nc(-c3ccccc3)n2)Oc2ccc1cc2 |
| 1231 | CHEMBL349357 | | 8.28 | CHEMBL372 | 1 | Homo sapiens | 1 | CHEMBL372 | Homo sapiens | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C[C@@H](Cc3ccccc3)NC2=O)cc1Cl |
| 1232 | CHEMBL2047340 | ILICIFOLIUNINE A | 4.56 | CHEMBL368 | 1 | Trypanosoma cruzi | 1 | CHEMBL368 | Trypanosoma cruzi | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
| 1233 | CHEMBL1269435 | | 7.96 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC |
| 1234 | CHEMBL1778156 | | 8.4 | CHEMBL2203 | 1 | Homo sapiens | 1 | CHEMBL2203 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC |
| 1235 | CHEMBL1256534 | | 6.58 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1236 | CHEMBL3251854 | | 5.72 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O |
| 1237 | CHEMBL1078912 | | 5.66 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@@H](C)OC1=O |
| 1238 | CHEMBL1778049 | | 6.85 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1239 | CHEMBL504071 | | 6.85 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC(C)c1ccccc1 |
| 1240 | CHEMBL1256544 | | 6.16 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1241 | CHEMBL1256543 | | 5.11 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCOC)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1242 | CHEMBL1778154 | | 6.44 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1243 | CHEMBL1256545 | | 6.44 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1244 | CHEMBL1256546 | | 6.34 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1245 | CHEMBL1256548 | | 5.6 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(O)CO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1246 | CHEMBL311220 | | 4.05 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1247 | CHEMBL3809007 | | 4.37 | CHEMBL612557 | 1 | Mus musculus | 1 | CHEMBL612557 | RAW264.7 | CO[C@]12OC(=O)C(C)=C1C1=C3[C@](O)(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@]6(O)COC(=O)/C(C)=C/COC(=O)CCC(=O)OCC7=C(C[C@@H]65)[C@@]14OC7=O)[C@H]1C[C@H]1[C@]3(C)[C@H]2O |
| 1248 | CHEMBL4104829 | | 6.32 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C1[C@]14OC(=O)C5=C1C[C@H]1[C@](O)(COC(=O)/C=C(\C)COC(=O)CCC(=O)OC5)[C@H]5C[C@H]5[C@]1(C)[C@@H]4C[C@]3(OO)[C@H]1C[C@H]12 |
| 1249 | CHEMBL350938 | | 6.0 | CHEMBL372 | 1 | Homo sapiens | 1 | CHEMBL372 | Homo sapiens | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc3ccccc3)NC2=O)cc1Cl |
| 1250 | CHEMBL351974 | | 9.03 | CHEMBL372 | 1 | Homo sapiens | 1 | CHEMBL372 | Homo sapiens | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C[C@@H](c3ccccc3)NC2=O)cc1Cl |
| 1251 | CHEMBL1714837 | | 4.92 | CHEMBL5007 | 1 | Mus musculus | 1 | CHEMBL5007 | Zinc finger protein GLI1 | CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1 |
| 1252 | CHEMBL1563338 | | 6.1 | CHEMBL1287622 | 1 | Homo sapiens | 1 | CHEMBL1287622 | Lethal(3)malignant brain tumor-like protein 1 | CC(C)(C)[C@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1 |
| 1253 | CHEMBL1700973 | | 4.93 | CHEMBL5007 | 1 | Mus musculus | 1 | CHEMBL5007 | Zinc finger protein GLI1 | CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 |
| 1254 | CHEMBL262809 | | 8.07 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CCCC1(CCC)CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O |
| 1255 | CHEMBL122232 | | 8.06 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CCCC1(CCC)CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O |
| 1256 | CHEMBL454218 | IPOMOEASSIN B | 6.4 | CHEMBL614004 | 1 | Homo sapiens | 1 | CHEMBL614004 | A2780 | C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)CCCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 |
| 1257 | CHEMBL335552 | | 7.16 | CHEMBL347 | 1 | Streptococcus pneumoniae | 1 | CHEMBL347 | Streptococcus pneumoniae | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccsc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C |
| 1258 | CHEMBL4095942 | | 5.22 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCOC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1 |
| 1259 | CHEMBL124616 | | 9.3 | CHEMBL286 | 1 | Homo sapiens | 1 | CHEMBL286 | Renin | COCCOCCOCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 1260 | CHEMBL508619 | TASIPEPTIN B | 6.09 | CHEMBL398 | 1 | Homo sapiens | 1 | CHEMBL398 | KB | CCCC(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 1261 | CHEMBL1076830 | | 5.58 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](O)CO)[C@@H](C)OC1=O |
| 1262 | CHEMBL1076833 | | 4.62 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](CO)OS(=O)(=O)O)[C@@H](C)OC1=O |
| 1263 | CHEMBL2204318 | | 8.17 | CHEMBL379 | 1 | Hepatitis C virus | 1 | CHEMBL379 | Hepatitis C virus | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 1264 | CHEMBL1774303 | | 4.92 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | C=CCN1C[C@H](C)C[C@@](C)(OC=C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1265 | CHEMBL3674584 | | 8.8 | CHEMBL2855 | 1 | Rattus norvegicus | 1 | CHEMBL2855 | Protein kinase C alpha | CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccc(Br)cc3)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3 |
| 1266 | CHEMBL540678 | | 8.52 | CHEMBL4829 | 1 | Homo sapiens | 1 | CHEMBL4829 | Acetyl-CoA carboxylase 2 | CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)/C=C/[C@H]1OC(=O)CCC1=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C1)[C@@H](C)[C@H](O)[C@H]2OC |
| 1267 | CHEMBL506305 | IPOMOEASSIN A | 6.3 | CHEMBL614004 | 1 | Homo sapiens | 1 | CHEMBL614004 | A2780 | C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)CCCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 |
| 1268 | CHEMBL505295 | IPOMOEASSIN C | 5.54 | CHEMBL614004 | 1 | Homo sapiens | 1 | CHEMBL614004 | A2780 | C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)[C@@H](O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 |
| 1269 | CHEMBL443118 | IPOMOEASSIN E | 5.48 | CHEMBL614004 | 1 | Homo sapiens | 1 | CHEMBL614004 | A2780 | C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)[C@@H](OC(C)=O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 |
| 1270 | CHEMBL1688546 | KOSAN-1325 | 8.12 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1C[C@H](N(C)C)C(O)[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CCNC(=O)Cc3cccc(-c4ccco4)c3)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1 |
| 1271 | CHEMBL552944 | MICROPEPTIN 90 | 5.68 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](O)COS(=O)(=O)O)[C@@H](C)OC1=O |
| 1272 | CHEMBL4060181 | | 6.4 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)N1 |
| 1273 | CHEMBL583090 | | 8.92 | CHEMBL612558 | 1 | | 1 | CHEMBL612558 | ADMET | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccnc5cccnc45)C3)C(=O)O[C@]12C |
| 1274 | CHEMBL583298 | | 7.6 | CHEMBL612558 | 1 | | 1 | CHEMBL612558 | ADMET | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(O)cnc5ncccc45)C3)C(=O)O[C@]12C |
| 1275 | CHEMBL509516 | BRYOSTATIN 16 | 6.93 | CHEMBL299 | 1 | Homo sapiens | 1 | CHEMBL299 | Protein kinase C alpha | COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)C=C(O3)C(C)(C)/C=C/[C@@H](C1)O2 |
| 1276 | CHEMBL3335485 | | 8.19 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C |
| 1277 | CHEMBL3143008 | | 9.22 | CHEMBL286 | 1 | Homo sapiens | 1 | CHEMBL286 | Renin | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 1278 | CHEMBL501262 | BRYOSTATIN 10 | 8.81 | CHEMBL299 | 1 | Homo sapiens | 1 | CHEMBL299 | Protein kinase C alpha | COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)C[C@@](O)(O3)C(C)(C)/C=C/[C@@H](C1)O2 |
| 1279 | CHEMBL339289 | | 9.3 | CHEMBL286 | 1 | Homo sapiens | 1 | CHEMBL286 | Renin | CC(C)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O)NC(=O)OC(C)(C)C |
| 1280 | CHEMBL303852 | | 9.15 | CHEMBL1902 | 1 | Homo sapiens | 1 | CHEMBL1902 | FK506-binding protein 1A | CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
| 1281 | CHEMBL3251867 | | 5.77 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(=O)CC)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O |
| 1282 | CHEMBL3251859 | | 4.86 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CC)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O |
| 1283 | CHEMBL224436 | JOSAMYCIN | 5.92 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1284 | CHEMBL3251869 | | 5.96 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O |
| 1285 | CHEMBL2029747 | | 6.7 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cnc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1286 | CHEMBL2029750 | | 6.58 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1287 | CHEMBL2029744 | | 6.79 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccc3ccccc3n2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1288 | CHEMBL2159135 | | 5.85 | CHEMBL340 | 1 | Homo sapiens | 1 | CHEMBL340 | Cytochrome P450 3A4 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)(C)C)N3C)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O |
| 1289 | CHEMBL2159130 | | 5.88 | CHEMBL340 | 1 | Homo sapiens | 1 | CHEMBL340 | Cytochrome P450 3A4 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\CCCSC)N3C)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O |
| 1290 | CHEMBL1256556 | | 6.75 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C |
| 1291 | CHEMBL1269451 | | 7.27 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2nc[nH]n2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1292 | CHEMBL333927 | | 4.35 | CHEMBL398 | 1 | Homo sapiens | 1 | CHEMBL398 | KB | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)C3C[C@@](O)([C@H](C)OC(=O)CCC/C=C/CCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 |
| 1293 | CHEMBL2426330 | | 5.87 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(-c2ccccc2)cc1 |
| 1294 | CHEMBL3674583 | | 8.64 | CHEMBL2855 | 1 | Rattus norvegicus | 1 | CHEMBL2855 | Protein kinase C alpha | CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccccc3)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3 |
| 1295 | CHEMBL1888182 | | 4.92 | CHEMBL5007 | 1 | Mus musculus | 1 | CHEMBL5007 | Zinc finger protein GLI1 | O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21 |
| 1296 | CHEMBL126115 | | 9.64 | CHEMBL286 | 1 | Homo sapiens | 1 | CHEMBL286 | Renin | CC(C)(C)CC(=O)NCCOC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 1297 | CHEMBL1078910 | | 5.77 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@@H](C)OC1=O |
| 1298 | CHEMBL3244603 | | 5.89 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(=O)C(Cl)Cl)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O |
| 1299 | CHEMBL1076834 | | 5.13 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](CO)OS(=O)(=O)O)[C@@H](C)OC1=O |
| 1300 | CHEMBL1076832 | | 5.82 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)[C@@H](C)OC1=O |
| 1301 | CHEMBL1076835 | | 5.8 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@@H](C)OC1=O |
| 1302 | CHEMBL3244602 | | 6.05 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(=O)CCl)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O |
| 1303 | CHEMBL3251852 | | 5.92 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O |
| 1304 | CHEMBL3251866 | | 6.05 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O |
| 1305 | CHEMBL3251858 | | 4.83 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O |
| 1306 | CHEMBL1436846 | | 5.0 | CHEMBL1293227 | 1 | Homo sapiens | 1 | CHEMBL1293227 | Ubiquitin carboxyl-terminal hydrolase 2 | CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H]1OC |
| 1307 | CHEMBL1908336 | MIDECAMYCIN | 4.84 | CHEMBL6020 | 1 | Homo sapiens | 1 | CHEMBL6020 | Bile salt export pump | CCOC(=O)[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC |
| 1308 | CHEMBL2029588 | | 6.36 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1309 | CHEMBL264900 | | 5.41 | CHEMBL354 | 1 | Escherichia coli | 1 | CHEMBL354 | Escherichia coli | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1310 | CHEMBL2159133 | | 6.0 | CHEMBL340 | 1 | Homo sapiens | 1 | CHEMBL340 | Cytochrome P450 3A4 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)C)N3C)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1311 | CHEMBL2159132 | | 5.11 | CHEMBL340 | 1 | Homo sapiens | 1 | CHEMBL340 | Cytochrome P450 3A4 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)C)N3C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1312 | CHEMBL1256538 | | 5.7 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3(C)CC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1313 | CHEMBL1774296 | | 4.89 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | C=CCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1314 | CHEMBL1778051 | | 7.44 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(N)=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1315 | CHEMBL1671888 | | 4.44 | CHEMBL240 | 1 | Homo sapiens | 1 | CHEMBL240 | HERG | CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N/OCOCCOC)C(C)C(O)C1(C)O |
| 1316 | CHEMBL1476500 | | 5.2 | CHEMBL1293303 | 1 | Influenza A virus | 1 | CHEMBL1293303 | Nonstructural protein 1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1317 | CHEMBL1512198 | | 5.1 | CHEMBL2026 | 1 | Escherichia coli K-12 | 1 | CHEMBL2026 | Beta-lactamase AmpC | CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)C(O)C(C)O2)C(C)C(O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)[C@]1(C)O |
| 1318 | CHEMBL1774298 | | 4.23 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CCNC(=O)N1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1319 | CHEMBL1774295 | | 4.7 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1320 | CHEMBL1269434 | | 5.64 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCN)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1321 | CHEMBL1256557 | | 6.55 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C |
| 1322 | CHEMBL89788 | | 6.6 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O |
| 1323 | CHEMBL1778045 | | 7.23 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1324 | CHEMBL2426324 | | 6.16 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | COc1ccc([C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C)OC(=O)[C@H]2OC)cc1 |
| 1325 | CHEMBL2041195 | JASPAMIDE D | 8.36 | CHEMBL398 | 1 | Homo sapiens | 1 | CHEMBL398 | KB | CC[C@H]1NC(=O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O |
| 1326 | CHEMBL103638 | | 7.6 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3cccc(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1327 | CHEMBL102236 | | 9.82 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3cccc(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1328 | CHEMBL434475 | | 6.5 | CHEMBL372 | 1 | Homo sapiens | 1 | CHEMBL372 | Homo sapiens | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC2=O)cc1Cl |
| 1329 | CHEMBL100603 | | 9.1 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccc(CO)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1330 | CHEMBL100279 | | 7.92 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(/C=C/[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1 |
| 1331 | CHEMBL99856 | | 9.54 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]3O[C@H]3c3ccc(CO)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1332 | CHEMBL329990 | | 9.55 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc([C@H]2O[C@@H]2[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1 |
| 1333 | CHEMBL318838 | | 9.52 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3cccc(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1334 | CHEMBL84700 | | 10.27 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(N(C)C)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O |
| 1335 | CHEMBL2426323 | | 6.28 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(C)cc1 |
| 1336 | CHEMBL2426327 | | 6.13 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(CO)cc1 |
| 1337 | CHEMBL3342325 | | 6.16 | CHEMBL3341578 | 1 | Escherichia coli (strain K12) | 1 | CHEMBL3341578 | ATP-dependent Clp protease proteolytic subunit | C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O |
| 1338 | CHEMBL1256554 | | 6.97 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C |
| 1339 | CHEMBL294895 | | 6.79 | CHEMBL243 | 1 | Human immunodeficiency virus 1 | 1 | CHEMBL243 | Human immunodeficiency virus type 1 protease | O=C(NC(Cc1ccccc1)C(O)CN1CCCC/C=C/CCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 |
| 1340 | CHEMBL60396 | | 6.78 | CHEMBL243 | 1 | Human immunodeficiency virus 1 | 1 | CHEMBL243 | Human immunodeficiency virus type 1 protease | O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCC/C=C/CC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 |
| 1341 | CHEMBL294511 | | 6.57 | CHEMBL243 | 1 | Human immunodeficiency virus 1 | 1 | CHEMBL243 | Human immunodeficiency virus type 1 protease | O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 |
| 1342 | CHEMBL338366 | | 9.7 | CHEMBL286 | 1 | Homo sapiens | 1 | CHEMBL286 | Renin | CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 1343 | CHEMBL4093628 | | 5.11 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCOC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1 |
| 1344 | CHEMBL362078 | | 7.55 | CHEMBL4822 | 1 | Homo sapiens | 1 | CHEMBL4822 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC/C=C/CCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C |
| 1345 | CHEMBL4079630 | | 5.36 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C#CCCCCCCCCC(=O)OCC[C@@H]1C(=O)NC(=C)/C=C/C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1[C@H](C)CCCCCC |
| 1346 | CHEMBL4100786 | | 4.22 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 1347 | CHEMBL4083178 | | 4.75 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C#CCCCCCCCCC(=O)OCC[C@@H]1C(=O)N[C@@H](CO)/C=C/C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1[C@H](C)CCCCCC |
| 1348 | CHEMBL3244596 | | 5.55 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O |
| 1349 | CHEMBL3251856 | | 4.97 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1350 | CHEMBL3577621 | | 6.43 | CHEMBL5348 | 1 | Serratia marcescens | 1 | CHEMBL5348 | Chitinase B | C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O |
| 1351 | CHEMBL348867 | | 7.43 | CHEMBL614697 | 1 | Homo sapiens | 1 | CHEMBL614697 | MDA-MB-435 | C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C1)O2 |
| 1352 | CHEMBL2426329 | | 6.42 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(C#N)cc1 |
| 1353 | CHEMBL1672593 | | 9.0 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](c1ccccc1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 |
| 1354 | CHEMBL1879879 | | 5.11 | CHEMBL5007 | 1 | Mus musculus | 1 | CHEMBL5007 | Zinc finger protein GLI1 | C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1 |
| 1355 | CHEMBL313117 | | 5.78 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](CCc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O |
| 1356 | CHEMBL88030 | | 6.22 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](CCc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O |
| 1357 | CHEMBL86812 | | 6.07 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O |
| 1358 | CHEMBL1774302 | | 4.82 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | C=CO[C@]1(C)C[C@@H](C)CN(CCC)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O |
| 1359 | CHEMBL87490 | | 6.01 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]2O[C@H]2c2ccccc2)OC1=O |
| 1360 | CHEMBL2426322 | | 6.29 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1 |
| 1361 | CHEMBL2426319 | | 6.25 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(O)cc1 |
| 1362 | CHEMBL331014 | | 10.8 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1363 | CHEMBL2426331 | | 6.18 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(N)cc1 |
| 1364 | CHEMBL321246 | | 5.22 | CHEMBL1902 | 1 | Homo sapiens | 1 | CHEMBL1902 | FK506-binding protein 1A | C=CC[C@@H]1/C=C(\C)C[C@H](C)C(=O)OCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccccc2)[C@H](C)COC1=O |
| 1365 | CHEMBL303578 | | 6.45 | CHEMBL243 | 1 | Human immunodeficiency virus 1 | 1 | CHEMBL243 | Human immunodeficiency virus type 1 protease | O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 |
| 1366 | CHEMBL511006 | | 5.62 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCC(C)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2 |
| 1367 | CHEMBL1078517 | ITRALAMIDE A | 4.27 | CHEMBL614818 | 1 | Homo sapiens | 1 | CHEMBL614818 | HEK293 | CC(CC(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O[C@@H]1C)C(Cl)Cl |
| 1368 | CHEMBL264636 | | 6.24 | CHEMBL286 | 1 | Homo sapiens | 1 | CHEMBL286 | Renin | CC(C)(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 |
| 1369 | CHEMBL360361 | | 7.06 | CHEMBL4822 | 1 | Homo sapiens | 1 | CHEMBL4822 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC/C=C/COC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C |
| 1370 | CHEMBL65918 | | 9.46 | CHEMBL286 | 1 | Homo sapiens | 1 | CHEMBL286 | Renin | CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC1CSCCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
| 1371 | CHEMBL552496 | ARENAMIDE A | 5.43 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1 |
| 1372 | CHEMBL3974971 | | 4.91 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O1 |
| 1373 | CHEMBL4076749 | | 4.87 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 |
| 1374 | CHEMBL360362 | | 6.66 | CHEMBL4822 | 1 | Homo sapiens | 1 | CHEMBL4822 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C |
| 1375 | CHEMBL2158215 | | 5.06 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1C |
| 1376 | CHEMBL4080353 | | 5.98 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCOC(=O)[Si](C(C)C)(C(C)C)C(C)C)C(=O)N1 |
| 1377 | CHEMBL3577613 | | 6.66 | CHEMBL5348 | 1 | Serratia marcescens | 1 | CHEMBL5348 | Chitinase B | C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O |
| 1378 | CHEMBL1729751 | | 4.75 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | O=C1N[C@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1 |
| 1379 | CHEMBL1711308 | | 4.52 | CHEMBL1795089 | 1 | Human herpesvirus 4 (strain B95-8) | 1 | CHEMBL1795089 | Latent membrane protein 1 | O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1 |
| 1380 | CHEMBL1671887 | | 4.14 | CHEMBL240 | 1 | Homo sapiens | 1 | CHEMBL240 | HERG | CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O |
| 1381 | CHEMBL1528078 | | 4.9 | CHEMBL4372 | 1 | Bacillus anthracis | 1 | CHEMBL4372 | Anthrax lethal factor | CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O |
| 1382 | CHEMBL435458 | | 6.06 | CHEMBL372 | 1 | Homo sapiens | 1 | CHEMBL372 | Homo sapiens | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)c3ccccc3NC2=O)cc1Cl |
| 1383 | CHEMBL1778055 | | 6.68 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1384 | CHEMBL1256550 | | 5.14 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1385 | CHEMBL2036048 | | 6.66 | CHEMBL612557 | 1 | Mus musculus | 1 | CHEMBL612557 | RAW264.7 | CC1=C2C3=C4C(=C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)/C(C)=C/COC(=O)CCC(=O)OCC8=C(C[C@@H]76)[C@@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)[C@@H](O)[C@@]2(O)OC1=O |
| 1386 | CHEMBL4095773 | | 5.15 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC1=C2C3=C4[C@](O)(C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)/C=C(\C)COC(=O)CCC(=O)OCC8=C(C[C@@H]76)[C@@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)[C@@H](O)[C@@]2(O)OC1=O |
| 1387 | CHEMBL1727423 | | 5.17 | CHEMBL5007 | 1 | Mus musculus | 1 | CHEMBL5007 | Zinc finger protein GLI1 | O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 |
| 1388 | CHEMBL86423 | | 7.32 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O |
| 1389 | CHEMBL328454 | | 6.06 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]2O[C@H]2c2ccccc2)OC1=O |
| 1390 | CHEMBL86696 | | 7.46 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O |
| 1391 | CHEMBL314688 | | 6.49 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]2O[C@H]2c2ccccc2)OC1=O |
| 1392 | CHEMBL2324838 | | 8.22 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | C=CCOC(=O)C[C@H]1CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O |
| 1393 | CHEMBL3356719 | | 5.8 | CHEMBL3559639 | 1 | Hepatitis C virus | 1 | CHEMBL3559639 | Nonstructural protein NS3-4A | C=CCCCS(=O)(=O)NC(=O)[C@H](CCC)NC(=O)[C@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)OCC/C=C/c2cc(nc(-c3ccccc3)n2)Oc2ccc1cc2 |
| 1394 | CHEMBL410881 | | 7.2 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C3(CCCCC3)CNC2=O)cc1Cl |
| 1395 | CHEMBL122051 | | 6.96 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C3(CCCCC3)CNC2=O)cc1Cl |
| 1396 | CHEMBL338008 | | 9.39 | CHEMBL286 | 1 | Homo sapiens | 1 | CHEMBL286 | Renin | O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCCN2CCOCC2)CO1 |
| 1397 | CHEMBL2204327 | | 8.89 | CHEMBL286 | 1 | Homo sapiens | 1 | CHEMBL286 | Renin | O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N[C@@H]2CN3CCC2CC3)CO1 |
| 1398 | CHEMBL122437 | | 8.89 | CHEMBL286 | 1 | Homo sapiens | 1 | CHEMBL286 | Renin | O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC2CN3CCC2CC3)CO1 |
| 1399 | CHEMBL1078913 | | 5.92 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N1C2=O |
| 1400 | CHEMBL3251865 | | 5.68 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O |
| 1401 | CHEMBL3251855 | | 5.17 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1402 | CHEMBL3244597 | | 5.2 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1403 | CHEMBL3251853 | | 5.96 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O |
| 1404 | CHEMBL3577622 | | 5.77 | CHEMBL5348 | 1 | Serratia marcescens | 1 | CHEMBL5348 | Chitinase B | C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O |
| 1405 | CHEMBL3577231 | | 4.77 | CHEMBL394 | 1 | Homo sapiens | 1 | CHEMBL394 | HCT-116 | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](CCCCCCCCC(C)C)OC1=O |
| 1406 | CHEMBL3577229 | | 4.75 | CHEMBL394 | 1 | Homo sapiens | 1 | CHEMBL394 | HCT-116 | CCCCCCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 |
| 1407 | CHEMBL1256540 | | 5.24 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3COC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1408 | CHEMBL1774300 | | 4.4 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | C=CO[C@]1(C)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O |
| 1409 | CHEMBL1256542 | | 6.68 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1410 | CHEMBL1778047 | | 7.2 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1411 | CHEMBL430656 | | 9.1 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccc(CC(=O)O)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1412 | CHEMBL1774286 | | 4.85 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1413 | CHEMBL423091 | | 8.89 | CHEMBL372 | 1 | Homo sapiens | 1 | CHEMBL372 | Homo sapiens | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H]3CCCCC3NC2=O)cc1Cl |
| 1414 | CHEMBL411325 | | 9.52 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C3(CCCC3)CNC2=O)cc1Cl |
| 1415 | CHEMBL406057 | | 10.43 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COC(=O)c1ccc([C@H](Cl)[C@H](O)[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1 |
| 1416 | CHEMBL333491 | | 9.4 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C3(CCCC3)CNC2=O)cc1Cl |
| 1417 | CHEMBL102573 | | 7.16 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccc(C)c(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1418 | CHEMBL102700 | | 6.36 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3cc(C)ccc3C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1419 | CHEMBL327295 | | 10.3 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccc(C)c(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1420 | CHEMBL318975 | | 8.7 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3cc(C)ccc3C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1421 | CHEMBL104949 | | 7.0 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]3O[C@H]3c3cc(C)ccc3C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1422 | CHEMBL159377 | | 8.52 | CHEMBL372 | 1 | Homo sapiens | 1 | CHEMBL372 | Homo sapiens | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C[C@@H](CC(C)C)NC2=O)cc1Cl |
| 1423 | CHEMBL125768 | | 8.96 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CCC1(CC)CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O |
| 1424 | CHEMBL103389 | | 9.22 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccc(C)c(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1425 | CHEMBL333531 | | 8.8 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CCC1(CC)CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O |
| 1426 | CHEMBL2426328 | | 6.22 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(CCO)cc1 |
| 1427 | CHEMBL3342324 | | 6.52 | CHEMBL3341578 | 1 | Escherichia coli (strain K12) | 1 | CHEMBL3341578 | ATP-dependent Clp protease proteolytic subunit | C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O |
| 1428 | CHEMBL1078518 | ITRALAMIDE B | 5.22 | CHEMBL614818 | 1 | Homo sapiens | 1 | CHEMBL614818 | HEK293 | CC(CC(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(Cl)Cl |
| 1429 | CHEMBL4074673 | | 4.54 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 |
| 1430 | CHEMBL4066566 | | 5.11 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 |
| 1431 | CHEMBL3244598 | | 5.4 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C |
| 1432 | CHEMBL2029740 | | 5.6 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cccnc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1433 | CHEMBL2029742 | | 5.41 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccncc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1434 | CHEMBL3577230 | | 4.5 | CHEMBL394 | 1 | Homo sapiens | 1 | CHEMBL394 | HCT-116 | CCCCCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 |
| 1435 | CHEMBL1256549 | | 5.42 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCF)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1436 | CHEMBL553222 | | 7.0 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1437 | CHEMBL557931 | | 5.89 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O |
| 1438 | CHEMBL1774449 | | 4.48 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | C=CO[C@]1(C)C[C@@H](C)CN(C(=O)NCC)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O |
| 1439 | CHEMBL256757 | MICROPEPTIN SF995 | 6.7 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 1440 | CHEMBL583098 | | 7.05 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@H]1C |
| 1441 | CHEMBL430809 | | 7.99 | CHEMBL614309 | 1 | | 1 | CHEMBL614309 | T-cells | CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5ccccc5c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
| 1442 | CHEMBL2029761 | | 7.21 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Cc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1443 | CHEMBL403653 | MICROPEPTIN T1 | 5.54 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 1444 | CHEMBL2011684 | | 6.58 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](O)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N1C2=O |
| 1445 | CHEMBL1933481 | | 6.1 | CHEMBL2782 | 1 | Homo sapiens | 1 | CHEMBL2782 | Acyl coenzyme A:cholesterol acyltransferase 1 | CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@H](Cn2cc(CNC(=O)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)C(=O)N[C@H](C2CCCCC2)C(=O)O1 |
| 1446 | CHEMBL556534 | MICROPEPTIN 88 N | 4.82 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)N[C@@H](CC(C)C)[C@@H](CCC(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C(=O)O |
| 1447 | CHEMBL410940 | | 9.07 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(CC3CC3)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C |
| 1448 | CHEMBL216252 | | 7.56 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CCC(C)N(CC1CC1)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCc4ccc(Cl)cc4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@]2(C)OC)[C@@H]1O |
| 1449 | CHEMBL3601454 | | 6.06 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCc3c[nH]c4ccc(Cl)cc34)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1450 | CHEMBL3601458 | | 6.31 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCn3ccc4cc(Cl)ccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1451 | CHEMBL3601455 | | 5.58 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCc3c[nH]c4ccc(F)cc34)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1452 | CHEMBL3601567 | | 6.19 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCn3ccc4cc(F)ccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1453 | CHEMBL3601568 | | 6.09 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCn3ccc4cc([N+](=O)[O-])ccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1454 | CHEMBL2314758 | | 5.55 | CHEMBL2034 | 1 | Homo sapiens | 1 | CHEMBL2034 | Glucocorticoid receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1455 | CHEMBL3601453 | | 6.27 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCc3c[nH]c4ccccc34)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1456 | CHEMBL3601457 | | 6.89 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCn3ccc4ccccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1457 | CHEMBL3601570 | | 6.83 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCN3CCc4ccccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1458 | CHEMBL2314754 | | 5.21 | CHEMBL2034 | 1 | Homo sapiens | 1 | CHEMBL2034 | Glucocorticoid receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1459 | CHEMBL564259 | OSCILLAPEPTIN D | 5.71 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](C[C@H]2C=C[C@H](O)CC2)NC(=O)[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](COS(=O)(=O)O)OC)[C@@H](C)OC1=O |
| 1460 | CHEMBL254380 | MICROPEPTIN 88E | 5.31 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C |
| 1461 | CHEMBL519769 | MICROPEPTIN 88 E | 5.3 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C(=O)O |
| 1462 | CHEMBL254975 | PLANKTOPEPTIN BL1125 | 6.1 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](O)CO)[C@@H](C)OC1=O |
| 1463 | CHEMBL3601456 | | 6.64 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCc3cn(C)c4ccccc34)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1464 | CHEMBL3601569 | | 6.62 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCn3ccc4cc(OC)ccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1465 | CHEMBL407558 | | 5.4 | CHEMBL2093867 | 1 | Homo sapiens | 1 | CHEMBL2093867 | Protein kinase C (PKC) | O=C1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)OC2C2OC(=O)c3c(c(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2[C@@H]4O)-c2c1cc(O)c(O)c2O |
| 1466 | CHEMBL562957 | MICROPEPTIN 88 Y | 5.89 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(=O)O)[C@@H](C)OC1=O |
| 1467 | CHEMBL384920 | | 6.69 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 1468 | CHEMBL402405 | MICROPEPTIN T2 | 7.0 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 1469 | CHEMBL254782 | OSCILLAPEPTIN E | 5.58 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@@H](COS(=O)(=O)O)OC)C(=O)N[C@@H](CCc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N1C2=O |
| 1470 | CHEMBL2029591 | | 6.07 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2cc(C)nc3ccc(OC)cc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1471 | CHEMBL2029752 | | 6.43 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1472 | CHEMBL2338547 | LYNGBYASTATIN 9 | 6.92 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCC)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
| 1473 | CHEMBL418067 | | 8.14 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C |
| 1474 | CHEMBL3674587 | | 8.34 | CHEMBL2855 | 1 | Rattus norvegicus | 1 | CHEMBL2855 | Protein kinase C alpha | CCCCCC/C=C/c1ccc([C@@H]2C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)CCCCCCC)C[C@H](CO)OC(=O)C[C@H](O)CCO2)O3)cc1 |
| 1475 | CHEMBL439421 | PLANKTOPEPTIN BL1061 | 5.68 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](O)CO)C(C)C)[C@@H](C)OC1=O |
| 1476 | CHEMBL2029587 | | 7.6 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1477 | CHEMBL2029587 | | 7.6 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1478 | CHEMBL1269438 | | 7.43 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC(=O)c2ccc3[nH]cnc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1479 | CHEMBL2029757 | | 7.16 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)CCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1480 | CHEMBL2029757 | | 7.16 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)CCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1481 | CHEMBL1813070 | | 5.46 | CHEMBL612856 | 1 | Plasmodium falciparum K1 | 1 | CHEMBL612856 | Plasmodium falciparum (isolate K1 / Thailand) | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O |
| 1482 | CHEMBL84845 | | 7.82 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)C2OC2c2ccccc2)OC1=O |
| 1483 | CHEMBL409074 | | 6.94 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)NC(=O)/C=C/C[C@@H]([C@H](C)C2OC2c2ccccc2)OC1=O |
| 1484 | CHEMBL408925 | | 8.89 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(CC3CC3)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C |
| 1485 | CHEMBL288534 | | 7.88 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 1486 | CHEMBL2029749 | | 6.78 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1487 | CHEMBL2029749 | | 6.78 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1488 | CHEMBL2029758 | | 7.07 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)CCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1489 | CHEMBL492595 | | 6.4 | CHEMBL394 | 1 | Homo sapiens | 1 | CHEMBL394 | HCT-116 | CS[C@@H]1[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C[S+]1[O-])C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C |
| 1490 | CHEMBL3278746 | | 7.68 | CHEMBL376 | 1 | Rattus norvegicus | 1 | CHEMBL376 | Rattus norvegicus | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)OC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O |
| 1491 | CHEMBL3650150 | | 7.52 | CHEMBL254 | 1 | Homo sapiens | 1 | CHEMBL254 | Phosphodiesterase 4A | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCOc3cc(C(=O)Nc4c(Cl)cncc4Cl)ccc3OC)C(=O)O[C@@]21C |
| 1492 | CHEMBL254783 | OSCILLAPEPTIN F | 6.75 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](COS(=O)(=O)O)OC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N1C2=O |
| 1493 | CHEMBL264043 | | 8.82 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C |
| 1494 | CHEMBL100684 | ACTINOPLANIC ACID A | 6.64 | CHEMBL2094108 | 1 | Homo sapiens | 1 | CHEMBL2094108 | Protein farnesyltransferase | CCC(CC(C)C(=O)O)C(=O)CC/C1=C/C(C)C/C(C)=C/C(C)C(O)C(C)CCC(CCCC/C=C/C(C)CCC(C)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(C(=O)O)CC(=O)OC1 |
| 1495 | CHEMBL442482 | | 8.12 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 1496 | CHEMBL256745 | MICROPEPTIN 88Y | 5.89 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](C)OC1=O |
| 1497 | CHEMBL402404 | OSCILLAPEPTIN C | 5.55 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@@H](CO)OC)C(=O)N[C@@H](CC2C=CC(O)C=C2)C(=O)N[C@H]2CC[C@@H](OC)N1C2=O |
| 1498 | CHEMBL567808 | | 5.68 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2cccc(C(=O)NC)c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1499 | CHEMBL2314998 | | 6.04 | CHEMBL2034 | 1 | Homo sapiens | 1 | CHEMBL2034 | Glucocorticoid receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1500 | CHEMBL2369551 | | 5.23 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H]([C@H](C)CC)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(C)c4oc-3c(C)c(=O)c2N)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O |
| 1501 | CHEMBL2159004 | | 4.03 | CHEMBL2366516 | 1 | Human immunodeficiency virus 1 | 1 | CHEMBL2366516 | Reverse transcriptase | Cc1c2oc3c(C)c(N)cc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 1502 | CHEMBL2373069 | | 5.23 | CHEMBL3663 | 1 | Homo sapiens | 1 | CHEMBL3663 | Growth factor receptor-bound protein 2 | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@@H]5C(=O)N[C@@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)c-4nc23)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O |
| 1503 | CHEMBL4068515 | | 4.64 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@H](C)CC |
| 1504 | CHEMBL2369550 | | 5.12 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | CC[C@@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H]([C@H](C)CC)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N[C@H]([C@H](C)CC)C(=O)O[C@@H]5C)ccc(C)c4oc-3c(C)c(=O)c2N)[C@@H](C)OC1=O |
| 1505 | CHEMBL413035 | | 5.12 | CHEMBL3663 | 1 | Homo sapiens | 1 | CHEMBL3663 | Growth factor receptor-bound protein 2 | CCC(C)C1NC(=O)C(NC(=O)c2c3nc4c(C(=O)NC5C(=O)NC(C(C)CC)C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC5C)ccc(C)c4oc-3c(C)c(=O)c2N)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O |
| 1506 | CHEMBL4110913 | | 6.64 | CHEMBL254 | 1 | Homo sapiens | 1 | CHEMBL254 | Phosphodiesterase 4A | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)CCC[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@]12C |
| 1507 | CHEMBL3221253 | | 4.01 | CHEMBL398 | 1 | Homo sapiens | 1 | CHEMBL398 | KB | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1508 | CHEMBL2372240 | | 5.75 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@@H](Cc5ccccc5)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@@H](Cc3ccccc3)C(=O)O[C@@H]2C)c(N)c1=O |
| 1509 | CHEMBL2372234 | | 6.05 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@H](Cc5ccccc5)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)C(=O)O[C@@H]2C)c(N)c1=O |
| 1510 | CHEMBL2372236 | | 5.92 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](Cc5ccccc5)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 1511 | CHEMBL2369549 | | 6.1 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O[C@@H]2C)c(N)c1=O |
| 1512 | CHEMBL2369547 | | 6.1 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@H](Cc5ccc(O)cc5)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O[C@@H]2C)c(N)c1=O |
| 1513 | CHEMBL2372239 | | 5.7 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | COc1ccc(C[C@@H]2NC(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)c3c4nc5c(C(=O)N[C@@H]6C(=O)N[C@H](C(C)C)C(=O)N7CCC[C@H]7C(=O)N(C)CC(=O)N[C@@H](Cc7ccc(OC)cc7)C(=O)O[C@@H]6C)ccc(C)c5oc-4c(C)c(=O)c3N)[C@@H](C)OC2=O)cc1 |
| 1514 | CHEMBL2372241 | | 5.7 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | COc1ccc(C[C@H]2NC(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)c3c4nc5c(C(=O)N[C@@H]6C(=O)N[C@H](C(C)C)C(=O)N7CCC[C@H]7C(=O)N(C)CC(=O)N[C@H](Cc7ccc(OC)cc7)C(=O)O[C@@H]6C)ccc(C)c5oc-4c(C)c(=O)c3N)[C@@H](C)OC2=O)cc1 |
| 1515 | CHEMBL2372231 | | 5.82 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | COc1ccc(C[C@H]2NC(=O)[C@@H](NC(=O)c3c4nc5c(C(=O)N[C@@H]6C(=O)N[C@H](Cc7ccc(OC)cc7)C(=O)N7CCC[C@H]7C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]6C)ccc(C)c5oc-4c(C)c(=O)c3N)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H]3CCCN3C2=O)cc1 |
| 1516 | CHEMBL256131 | POLYDISCAMIDE D | 5.55 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(=O)N[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(=O)O)C(=O)O[C@@H]1C)C(C)(C)C |
| 1517 | CHEMBL256912 | POLYDISCAMIDE C | 5.45 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCC(C)(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(=O)O)C(=O)O[C@@H]1C |
| 1518 | CHEMBL3221806 | | 4.58 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(=O)N(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)O)[C@@H]3O)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1519 | CHEMBL403900 | POLYDISCAMIDE B | 5.9 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCC(C)(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(=O)O)C(=O)O[C@@H]1C |
| 1520 | CHEMBL3969725 | | 5.37 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| 1521 | CHEMBL525411 | KAHALALIDE S | 5.45 | CHEMBL387 | 1 | Homo sapiens | 1 | CHEMBL387 | MCF7 | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)[C@@H](CCC(=O)O)NC(=O)CCCC(O)CC(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)C(C(C)C)NC1=O |
| 1522 | CHEMBL397703 | | 5.42 | CHEMBL365 | 1 | Cryptococcus neoformans | 1 | CHEMBL365 | Filobasidiella neoformans | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2ccc(F)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| 1523 | CHEMBL396553 | | 5.17 | CHEMBL365 | 1 | Cryptococcus neoformans | 1 | CHEMBL365 | Filobasidiella neoformans | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN(CCCCCC)CCCCCC)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| 1524 | CHEMBL2426325 | | 6.5 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(F)cc1 |
| 1525 | CHEMBL2315000 | | 5.84 | CHEMBL2034 | 1 | Homo sapiens | 1 | CHEMBL2034 | Glucocorticoid receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1526 | CHEMBL2372235 | | 6.0 | CHEMBL4830 | 1 | Mus musculus | 1 | CHEMBL4830 | Growth factor receptor-bound protein 2 | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
| 1527 | CHEMBL3674588 | | 7.52 | CHEMBL2855 | 1 | Rattus norvegicus | 1 | CHEMBL2855 | Protein kinase C alpha | CCCCCCCCCCCC/C=C/c1ccc([C@@H]2C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)CCCCCCC)C[C@H](CO)OC(=O)C[C@H](O)CCO2)O3)cc1 |
| 1528 | CHEMBL3650148 | | 6.2 | CHEMBL254 | 1 | Homo sapiens | 1 | CHEMBL254 | Phosphodiesterase 4A | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3cc(C(=O)Nc4c(Cl)cncc4Cl)ccc3OC)C(=O)O[C@]12C |
| 1529 | CHEMBL373669 | | 6.8 | CHEMBL354 | 1 | Escherichia coli | 1 | CHEMBL354 | Escherichia coli | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCC3=CC4=Cc5c(C)cc(C)n5[B-](F)(F)[N+]4=C3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1530 | CHEMBL404109 | OSCILLAPEPTIN A | 5.72 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](COS(=O)(=O)O)OC)C(=O)N[C@@H](CCc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N1C2=O |
| 1531 | CHEMBL553157 | OSCILLAPEPTIN | 5.72 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](COS(=O)(=O)O)OC)[C@@H](C)OC1=O |
| 1532 | CHEMBL401953 | LARGAMIDE D | 5.0 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc2ccc(O)cc2)NC(=O)[C@H](O)CO)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
| 1533 | CHEMBL3650149 | | 6.7 | CHEMBL254 | 1 | Homo sapiens | 1 | CHEMBL254 | Phosphodiesterase 4A | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CN2CCOCC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CN(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCOc3cc(C(=O)Nc4c(Cl)cncc4Cl)ccc3OC)C(=O)O[C@@]21C |
| 1534 | CHEMBL403901 | LARGAMIDE E | 5.0 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCc2ccc(O)cc2)NC(=O)[C@H](O)CO)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
| 1535 | CHEMBL3601572 | | 6.23 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCc4c[nH]c5ccc(Cl)cc45)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1536 | CHEMBL3601576 | | 5.9 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCn4ccc5cc(Cl)ccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1537 | CHEMBL3601573 | | 5.69 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCc4c[nH]c5ccc(F)cc45)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1538 | CHEMBL3601577 | | 6.33 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCn4ccc5cc(F)ccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1539 | CHEMBL3601578 | | 6.36 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCn4ccc5cc([N+](=O)[O-])ccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1540 | CHEMBL3601571 | | 6.92 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCc4c[nH]c5ccccc45)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1541 | CHEMBL3601575 | | 6.71 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCn4ccc5ccccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1542 | CHEMBL3601580 | | 6.26 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCN4CCc5ccccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1543 | CHEMBL403305 | MICROPEPTIN 88C | 5.35 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C |
| 1544 | CHEMBL554919 | MICROPEPTIN 88 C | 5.34 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C(=O)O |
| 1545 | CHEMBL413919 | OSCILLAPEPTIN B | 5.75 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](COS(=O)(=O)O)OC)C(=O)N[C@@H](CCc2ccc(OC)cc2)C(=O)N[C@H]2CC[C@@H](O)N1C2=O |
| 1546 | CHEMBL410586 | MICROPEPTIN 88D | 5.05 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CC2C=CC(O)CC2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C |
| 1547 | CHEMBL558554 | MICROPEPTIN 88 D | 5.05 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)N[C@@H]1C(=O)N[C@@H](C[C@H]2C=C[C@H](O)CC2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C(=O)O |
| 1548 | CHEMBL3601574 | | 6.19 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCc4cn(C)c5ccccc45)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1549 | CHEMBL3601579 | | 6.3 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCn4ccc5cc(OC)ccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1550 | CHEMBL412722 | MICROPEPTIN 88F | 5.52 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C |
| 1551 | CHEMBL556531 | MICROPEPTIN 88 F | 5.47 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C(=O)OC |
| 1552 | CHEMBL3650147 | | 6.06 | CHEMBL254 | 1 | Homo sapiens | 1 | CHEMBL254 | Phosphodiesterase 4A | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)CCC[C@@H](C)C(=O)[C@H](C)C2N(CCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@@]21C |
| 1553 | CHEMBL269107 | LARGAMIDE F | 5.4 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccc(O)c(Br)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 1554 | CHEMBL2029756 | | 6.63 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Cc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1555 | CHEMBL572998 | | 5.82 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1556 | CHEMBL1395149 | | 5.05 | CHEMBL3577 | 1 | Homo sapiens | 1 | CHEMBL3577 | Aldehyde dehydrogenase 1A1 | CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]2N[C@H](COCCOC)O[C@H]([C@@H]2C)[C@]1(C)O |
| 1557 | CHEMBL401605 | MICROPEPTIN 88A | 6.4 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CC2C=CC(O)CC2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)OC1=O |
| 1558 | CHEMBL3244601 | | 5.85 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)C(Cl)Cl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1559 | CHEMBL3244600 | | 5.77 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CCl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1560 | CHEMBL2029762 | | 5.86 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Cc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1561 | CHEMBL3251860 | | 4.75 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CC)[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O |
| 1562 | CHEMBL3251861 | | 5.89 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1563 | CHEMBL3251857 | | 4.47 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1564 | CHEMBL3244608 | | 5.03 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCCC(=O)O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O |
| 1565 | CHEMBL1774289 | | 5.85 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1566 | CHEMBL1269447 | | 6.32 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2csc(C)n2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1567 | CHEMBL1269449 | | 6.96 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2cc(C)on2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1568 | CHEMBL582869 | | 7.51 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC2CC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1569 | CHEMBL583095 | | 7.08 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1570 | CHEMBL574848 | | 6.85 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1571 | CHEMBL574205 | | 7.3 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCCOC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1572 | CHEMBL1269440 | | 7.0 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CCOC(=O)NCCO[C@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1573 | CHEMBL1269442 | | 6.66 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CCNC(=S)NCCO[C@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1574 | CHEMBL1269441 | | 7.0 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CCNC(=O)NCCO[C@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1575 | CHEMBL1269445 | | 5.7 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1576 | CHEMBL1717330 | | 4.98 | CHEMBL5007 | 1 | Mus musculus | 1 | CHEMBL5007 | Zinc finger protein GLI1 | O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21 |
| 1577 | CHEMBL1731299 | | 4.96 | CHEMBL5007 | 1 | Mus musculus | 1 | CHEMBL5007 | Zinc finger protein GLI1 | O=C(N[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21 |
| 1578 | CHEMBL1722114 | | 4.72 | CHEMBL2095149 | 1 | Homo sapiens | 1 | CHEMBL2095149 | Opioid receptors; mu & delta | O=C(N[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21 |
| 1579 | CHEMBL1813069 | | 5.41 | CHEMBL612856 | 1 | Plasmodium falciparum K1 | 1 | CHEMBL612856 | Plasmodium falciparum (isolate K1 / Thailand) | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
| 1580 | CHEMBL1813068 | MEKONGENSINE | 5.51 | CHEMBL612856 | 1 | Plasmodium falciparum K1 | 1 | CHEMBL612856 | Plasmodium falciparum (isolate K1 / Thailand) | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
| 1581 | CHEMBL2206962 | | 7.77 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)C/C=C/c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 |
| 1582 | CHEMBL99640 | | 10.7 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccc(CNC(=O)CN(C)C(=O)OC(C)(C)C)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1583 | CHEMBL2304256 | SCYPTOLIN A | 6.8 | CHEMBL2096984 | 1 | Sus scrofa | 1 | CHEMBL2096984 | Pancreatic elastase | CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]2CC[C@H](O)N(C2=O)[C@@H](C(C)O)C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C)[C@@H](C)O |
| 1584 | CHEMBL3736113 | | 5.76 | CHEMBL1865 | 1 | Homo sapiens | 1 | CHEMBL1865 | Histone deacetylase 6 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 1585 | CHEMBL487379 | TASIPEPTIN A | 6.03 | CHEMBL398 | 1 | Homo sapiens | 1 | CHEMBL398 | KB | CCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C |
| 1586 | CHEMBL2032109 | | 8.97 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C=C1C[C@H]2C[C@@H]3O[C@@H](CC(=C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)/C=C/C=C/CCC)[C@@](O)(O3)C(C)(C)/C=C/[C@@H](C1)O2 |
| 1587 | CHEMBL1269436 | | 7.51 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1588 | CHEMBL575518 | | 7.04 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NOC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1589 | CHEMBL1269444 | | 6.62 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNS(C)(=O)=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1590 | CHEMBL1269446 | | 5.44 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC(=N)N)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1591 | CHEMBL1811932 | | 5.51 | CHEMBL612856 | 1 | Plasmodium falciparum K1 | 1 | CHEMBL612856 | Plasmodium falciparum (isolate K1 / Thailand) | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
| 1592 | CHEMBL3735677 | | 5.54 | CHEMBL3192 | 1 | Homo sapiens | 1 | CHEMBL3192 | Histone deacetylase 8 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| 1593 | CHEMBL3251873 | | 5.66 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O |
| 1594 | CHEMBL3251872 | | 4.68 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O |
| 1595 | CHEMBL3251874 | | 4.63 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O |
| 1596 | CHEMBL3244432 | | 5.72 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCC(=O)O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O |
| 1597 | CHEMBL3251868 | | 6.05 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(=O)CCC)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O |
| 1598 | CHEMBL3244599 | | 5.77 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)C(C)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C |
| 1599 | CHEMBL1483648 | | 5.0 | CHEMBL1293227 | 1 | Homo sapiens | 1 | CHEMBL1293227 | Ubiquitin carboxyl-terminal hydrolase 2 | COC1C(O)CC(=O)OC(C)C/C=C/C=C/[C@@H](OC2CCC(N(C)C)C(C)O2)C(C)C[C@@H](CC=O)[C@@H]1O[C@H]1OC(C)[C@H](O[C@@H]2C[C@@](C)(O)C(O)C(C)O2)C(N(C)C)C1O |
| 1600 | CHEMBL1269448 | | 6.54 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2nccs2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1601 | CHEMBL584553 | | 6.8 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCC(F)(F)F)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1602 | CHEMBL1269452 | | 7.2 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2c[nH]cn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1603 | CHEMBL574429 | | 6.29 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1604 | CHEMBL1778053 | | 6.72 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)N(C)C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1605 | CHEMBL584552 | | 7.17 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CCNC(=O)CO[C@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1606 | CHEMBL1269437 | | 7.32 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC(C)=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1607 | CHEMBL582871 | | 6.92 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCCO)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1608 | CHEMBL1269439 | | 6.89 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC(=O)OC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1609 | CHEMBL442660 | OPPOSITINE B | 4.58 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CCC1CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(O[C@]4(C)COC(=O)c3cccnc31)[C@@H]2C |
| 1610 | CHEMBL509784 | OPPOSITINE A | 4.57 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CCC1CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(O[C@]4(C)COC(=O)c3cccnc31)[C@@]2(C)O |
| 1611 | CHEMBL502784 | IPOMOEASSIN D | 7.46 | CHEMBL614004 | 1 | Homo sapiens | 1 | CHEMBL614004 | A2780 | C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)[C@@H](OC(C)=O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 |
| 1612 | CHEMBL256255 | MICROPEPTIN SF909 | 5.36 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc2ccc(O)cc2)[C@@H](C)OC1=O |
| 1613 | CHEMBL3244595 | | 4.48 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O |
| 1614 | CHEMBL582873 | | 7.1 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1615 | CHEMBL1774299 | | 4.8 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1616 | CHEMBL2029741 | | 6.25 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccncc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1617 | CHEMBL2029597 | | 5.83 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccccn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1618 | CHEMBL582872 | | 6.92 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC2CCOCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1619 | CHEMBL583097 | | 6.82 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCCCCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1620 | CHEMBL4063988 | | 5.42 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C=C1/C=C/C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCOC(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1 |
| 1621 | CHEMBL2338548 | LYNGBYASTATIN 8 | 6.92 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
| 1622 | CHEMBL3674585 | | 8.51 | CHEMBL2855 | 1 | Rattus norvegicus | 1 | CHEMBL2855 | Protein kinase C alpha | CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccc(-c4ccccc4)cc3)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3 |
| 1623 | CHEMBL3577069 | | 8.21 | CHEMBL363 | 1 | Aspergillus fumigatus | 1 | CHEMBL363 | Aspergillus fumigatus | CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]1C |
| 1624 | CHEMBL418256 | | 7.73 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 1625 | CHEMBL273535 | | 8.54 | CHEMBL3066 | 1 | Rattus norvegicus | 1 | CHEMBL3066 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)O[C@H](C)[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 1626 | CHEMBL3244606 | | 5.55 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCC(=O)O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(=O)CCC(=O)O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O |
| 1627 | CHEMBL412954 | MICROPEPTIN B | 6.58 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C |
| 1628 | CHEMBL40743 | | 6.72 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 1629 | CHEMBL203272 | | 5.96 | CHEMBL354 | 1 | Escherichia coli | 1 | CHEMBL354 | Escherichia coli | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1630 | CHEMBL1774450 | | 5.22 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | C=CO[C@]1(C)C[C@@H](C)CN(C(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O |
| 1631 | CHEMBL2029751 | | 6.58 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCC(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1632 | CHEMBL2029592 | | 6.98 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1633 | CHEMBL541735 | | 5.89 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1634 | CHEMBL506817 | MALLOTUSINIC ACID | 5.1 | CHEMBL4241 | 1 | Rattus norvegicus | 1 | CHEMBL4241 | Squalene monooxygenase | O=C1O[C@H]2[C@@H]3OC(=O)c4cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O |
| 1635 | CHEMBL3215313 | | 4.77 | CHEMBL2093867 | 1 | Homo sapiens | 1 | CHEMBL2093867 | Protein kinase C (PKC) | C=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2C2C(O)(O3)C3(O)OC4(C(=O)OC5C(O)COC54O)C12CC3=O |
| 1636 | CHEMBL1813071 | | 5.6 | CHEMBL612856 | 1 | Plasmodium falciparum K1 | 1 | CHEMBL612856 | Plasmodium falciparum (isolate K1 / Thailand) | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O |
| 1637 | CHEMBL454231 | | 4.72 | CHEMBL614004 | 1 | Homo sapiens | 1 | CHEMBL614004 | A2780 | C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]2O[C@H](COC(=O)CCC(=O)[C@@H](OC(C)=O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 |
| 1638 | CHEMBL3674586 | | 8.42 | CHEMBL2855 | 1 | Rattus norvegicus | 1 | CHEMBL2855 | Protein kinase C alpha | CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccc(CCCOCCOCC)cc3)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3 |
| 1639 | CHEMBL4073900 | | 8.52 | CHEMBL3891 | 1 | Homo sapiens | 1 | CHEMBL3891 | Calpain 1 | CCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C |
| 1640 | CHEMBL380436 | | 5.92 | CHEMBL354 | 1 | Escherichia coli | 1 | CHEMBL354 | Escherichia coli | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1641 | CHEMBL2029598 | | 6.41 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cccnc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1642 | CHEMBL42743 | TYLOSIN | 8.56 | CHEMBL345 | 1 | | 1 | CHEMBL345 | Nucleic Acid | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC |
| 1643 | CHEMBL3244607 | | 5.48 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCC(=O)O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O |
| 1644 | CHEMBL42743 | TYLOSIN | 8.56 | CHEMBL345 | 1 | | 1 | CHEMBL345 | Nucleic Acid | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC |
| 1645 | CHEMBL1159823 | PROTEOLYTIC ENZYME INHIBITOR | 9.0 | CHEMBL243 | 1 | Human immunodeficiency virus 1 | 1 | CHEMBL243 | Human immunodeficiency virus type 1 protease | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)COS(=O)(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@H](O)N1C2=O |
| 1646 | CHEMBL1744502 | | 6.62 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC=C[C@H]1O[C@@](O)([C@@H](C)C(O)C(C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C(C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C |
| 1647 | CHEMBL3251862 | | 5.72 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C |
| 1648 | CHEMBL1774294 | | 4.92 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1649 | CHEMBL1269450 | | 6.38 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccncc2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1650 | CHEMBL583094 | | 7.6 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)Nc2ccncn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1651 | CHEMBL572997 | | 7.16 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)Nc2cnccn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1652 | CHEMBL2029765 | | 6.06 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)c2ocnc2C)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1653 | CHEMBL206297 | | 5.96 | CHEMBL354 | 1 | Escherichia coli | 1 | CHEMBL354 | Escherichia coli | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)N(C)CCN(C)C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1654 | CHEMBL582870 | | 7.55 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC2CCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1655 | CHEMBL3601581 | | 5.91 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CC)nn2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1656 | CHEMBL583096 | | 6.57 | CHEMBL5306 | 1 | Oryctolagus cuniculus | 1 | CHEMBL5306 | Motilin receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCCCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1657 | CHEMBL1269443 | | 6.68 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CCCNC(=S)NCCO[C@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C |
| 1658 | CHEMBL525977 | | 4.8 | CHEMBL614004 | 1 | Homo sapiens | 1 | CHEMBL614004 | A2780 | C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]2O[C@H](COC(=O)CCC(=O)CCCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 |
| 1659 | CHEMBL256742 | MICROPEPTIN E1964 | 5.36 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)OC1=O |
| 1660 | CHEMBL288396 | | 7.1 | CHEMBL1855 | 1 | Homo sapiens | 1 | CHEMBL1855 | Gonadotropin-releasing hormone receptor | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C |
| 1661 | CHEMBL3251870 | | 4.67 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1662 | CHEMBL3244605 | | 5.47 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CCC(=O)O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1663 | CHEMBL3244604 | | 5.46 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(=O)CCC(=O)O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1664 | CHEMBL2029764 | | 6.28 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1665 | CHEMBL1744501 | | 5.93 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC=C[C@H]1O[C@@](O)([C@@H](C)C(O)C(C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@H](O)C(CC)[C@@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C |
| 1666 | CHEMBL3251863 | | 5.72 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CCCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C |
| 1667 | CHEMBL3251864 | | 5.7 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)C(C)C)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O |
| 1668 | CHEMBL42743 | TYLOSIN | 8.56 | CHEMBL345 | 1 | | 1 | CHEMBL345 | Nucleic Acid | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC |
| 1669 | CHEMBL42743 | TYLOSIN | 8.56 | CHEMBL345 | 1 | | 1 | CHEMBL345 | Nucleic Acid | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC |
| 1670 | CHEMBL2426326 | | 6.21 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 |
| 1671 | CHEMBL2029745 | | 5.71 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccc3ccccc3n2)[C@H](C)[C@@H](O)[C@]1(C)O |
| 1672 | CHEMBL2426320 | | 6.66 | CHEMBL612888 | 1 | Toxoplasma gondii | 1 | CHEMBL612888 | Toxoplasma gondii | CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Cl)[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(O)cc1 |
| 1673 | CHEMBL313519 | | 6.01 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NC[C@H]2CCCO2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1674 | CHEMBL1094198 | | 7.19 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | CC(=O)NCCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1675 | CHEMBL1096741 | | 6.46 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | C[C@@H]1OC(=O)c2c(O)cc(N3CCNCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1676 | CHEMBL3914342 | | 6.5 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NCC(=O)N(C)C)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1677 | CHEMBL1095163 | | 6.49 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | CCCCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1678 | CHEMBL1097786 | | 7.5 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(OCCCS(C)(=O)=O)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1679 | CHEMBL399595 | | 4.82 | CHEMBL4822 | 1 | Homo sapiens | 1 | CHEMBL4822 | Beta-secretase 1 | CN(c1cc2cc(n1)CCCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O |
| 1680 | CHEMBL1098081 | | 5.68 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | CCN(CC)c1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1681 | CHEMBL1094225 | | 6.22 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(OCCN(C)C)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1682 | CHEMBL3954863 | | 6.07 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NCCNCCO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1683 | CHEMBL40066 | | 4.98 | CHEMBL4302 | 1 | Homo sapiens | 1 | CHEMBL4302 | P-glycoprotein 1 | COCO[C@@H]1CC(=O)OC[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1 |
| 1684 | CHEMBL88284 | | 7.08 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | COC(=O)c1csc(NC(=O)[C@@H]2CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)n1 |
| 1685 | CHEMBL314428 | | 6.52 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | Cc1csc(NC(=O)[C@@H]2CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)n1 |
| 1686 | CHEMBL89137 | | 6.58 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NC[C@@H]2CCCO2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1687 | CHEMBL3650144 | | 7.33 | CHEMBL325 | 1 | Homo sapiens | 1 | CHEMBL325 | Histone deacetylase 1 | CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O |
| 1688 | CHEMBL330249 | | 6.52 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N(C)C)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO |
| 1689 | CHEMBL557444 | | 6.57 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1C[C@H]2O[C@@H]2C(Sc2ccccc2)/C=C\CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1690 | CHEMBL2152381 | | 5.37 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cn2)COC1=O)NCc1ccc(Cl)cc1 |
| 1691 | CHEMBL2152372 | | 5.1 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | CN1C[C@@H](c2ccccc2)OC(=O)CC/C=C/C[C@@H](Cc2ccc(Cl)cc2)C1=O |
| 1692 | CHEMBL1095162 | | 7.82 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(OCCn3ccnc3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1693 | CHEMBL572017 | | 5.11 | CHEMBL1075292 | 1 | Mus musculus | 1 | CHEMBL1075292 | Transcription factor HES-1 | C/C=C1/[C@H]2OC=C(C(=O)O)[C@H]1CC(=O)OC[C@H](c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O |
| 1694 | CHEMBL3986872 | | 6.92 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NCCn3ccnc3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1695 | CHEMBL1097785 | | 7.51 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | CC(=O)NCC(=O)COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1696 | CHEMBL3628309 | | 5.43 | CHEMBL394 | 1 | Homo sapiens | 1 | CHEMBL394 | HCT-116 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)Nc1ccccc1C(=O)NCC(=O)O2 |
| 1697 | CHEMBL4089042 | | 5.1 | CHEMBL2111363 | 1 | Homo sapiens | 1 | CHEMBL2111363 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | CCC(=O)CC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| 1698 | CHEMBL235853 | | 5.75 | CHEMBL4822 | 1 | Homo sapiens | 1 | CHEMBL4822 | Beta-secretase 1 | CC1CCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1 |
| 1699 | CHEMBL386978 | | 6.39 | CHEMBL238 | 1 | Homo sapiens | 1 | CHEMBL238 | Dopamine transporter | CN1C2CCC1C1COC(=O)CCCCCCCC(=O)Nc3ccc(cc3)C1C2 |
| 1700 | CHEMBL1097698 | | 6.89 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | C[C@@H]1OC(=O)c2c(O)cc(N3CCOCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1701 | CHEMBL1097784 | | 7.37 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(OCCn3ccnn3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1702 | CHEMBL3893740 | | 7.1 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | CCNc1cc(O)c2c(c1)/C=C/C[C@H](OC(=O)C(F)(F)F)[C@@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1703 | CHEMBL316061 | | 6.38 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CNC(=O)CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 |
| 1704 | CHEMBL2152356 | | 4.82 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | O=C(C[C@@H]1C/C=C/CCC(=O)OC[C@@H]2CCCN2C1=O)NCc1ccc(Cl)cc1 |
| 1705 | CHEMBL2152370 | | 5.4 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCCCC(F)(F)F |
| 1706 | CHEMBL3936269 | | 6.18 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NC3CC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1707 | CHEMBL1321422 | | 5.5 | CHEMBL3622 | 1 | Homo sapiens | 1 | CHEMBL3622 | Cytochrome P450 2C19 | C[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC1=O |
| 1708 | CHEMBL3912705 | | 6.18 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | CNC(=O)CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1709 | CHEMBL1095164 | | 6.16 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | CC(C)Oc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1710 | CHEMBL1099011 | | 6.6 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | CCCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1711 | CHEMBL1094226 | | 6.42 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(OCC(O)CO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1712 | CHEMBL2152378 | | 4.64 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | CC(C)[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)N1 |
| 1713 | CHEMBL1394201 | | 4.1 | CHEMBL1075138 | 1 | Homo sapiens | 1 | CHEMBL1075138 | Tyrosyl-DNA phosphodiesterase 1 | C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1 |
| 1714 | CHEMBL2152371 | | 5.16 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | CC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O |
| 1715 | CHEMBL1096417 | | 7.58 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | CCCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1716 | CHEMBL3931700 | | 6.76 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | COCCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1717 | CHEMBL3970061 | | 7.25 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NCC(O)CO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1718 | CHEMBL3898203 | | 6.73 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NOC[C@H](O)CO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1719 | CHEMBL1592634 | | 4.5 | CHEMBL1287622 | 1 | Homo sapiens | 1 | CHEMBL1287622 | Lethal(3)malignant brain tumor-like protein 1 | O=C1CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1 |
| 1720 | CHEMBL392361 | | 6.4 | CHEMBL4822 | 1 | Homo sapiens | 1 | CHEMBL4822 | Beta-secretase 1 | CN(c1cc2cc(n1)NCCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O |
| 1721 | CHEMBL1669763 | | 4.5 | CHEMBL3507 | 1 | Rattus norvegicus | 1 | CHEMBL3507 | Mineralocorticoid receptor | CCC(=O)Oc1cc2c(c(OC(=O)CC)c1)C(=O)O[C@H](C)CCCCCCC2 |
| 1722 | CHEMBL37203 | | 4.82 | CHEMBL4302 | 1 | Homo sapiens | 1 | CHEMBL4302 | P-glycoprotein 1 | CC(C)[C@@H]1OC(=O)[C@@H](C)[C@@H](C)OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C1=O |
| 1723 | CHEMBL288741 | | 4.74 | CHEMBL4302 | 1 | Homo sapiens | 1 | CHEMBL4302 | P-glycoprotein 1 | CCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C |
| 1724 | CHEMBL3126831 | | 6.47 | CHEMBL325 | 1 | Homo sapiens | 1 | CHEMBL325 | Histone deacetylase 1 | CSCC[C@@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C(C)C)[C@H](O)CC(=O)O2 |
| 1725 | CHEMBL320252 | | 4.05 | CHEMBL4050 | 1 | Homo sapiens | 1 | CHEMBL4050 | FK506 binding protein 4 | CC1(C)COC(=O)CCCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O |
| 1726 | CHEMBL2115526 | | 4.52 | CHEMBL4050 | 1 | Homo sapiens | 1 | CHEMBL4050 | FK506 binding protein 4 | CC1(C)COC(=O)CCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O |
| 1727 | CHEMBL3650142 | | 8.36 | CHEMBL325 | 1 | Homo sapiens | 1 | CHEMBL325 | Histone deacetylase 1 | CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC1=O |
| 1728 | CHEMBL91425 | | 6.57 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CNC(=O)[C@@H](C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 |
| 1729 | CHEMBL3970354 | | 6.18 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NCCNCC(O)CO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1730 | CHEMBL290433 | | 5.12 | CHEMBL4302 | 1 | Homo sapiens | 1 | CHEMBL4302 | P-glycoprotein 1 | COCO[C@@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1 |
| 1731 | CHEMBL38977 | | 4.93 | CHEMBL4302 | 1 | Homo sapiens | 1 | CHEMBL4302 | P-glycoprotein 1 | CCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C |
| 1732 | CHEMBL1435425 | | 4.5 | CHEMBL1947 | 1 | Homo sapiens | 1 | CHEMBL1947 | Thyroid hormone receptor beta-1 | CO[C@H]1C[C@@H]2C[C@H](O)C[C@@H](CC(=O)O[C@@H](/C=C\CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2 |
| 1733 | CHEMBL89045 | | 6.55 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC(O)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1734 | CHEMBL88133 | | 6.82 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1735 | CHEMBL89034 | | 6.7 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO |
| 1736 | CHEMBL86542 | | 6.77 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1737 | CHEMBL419865 | | 7.0 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1738 | CHEMBL315276 | | 6.8 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(C)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1739 | CHEMBL88445 | | 7.0 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 |
| 1740 | CHEMBL91120 | | 5.92 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CNC(=O)[C@H](NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1)C(C)(C)C |
| 1741 | CHEMBL430636 | | 6.16 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 |
| 1742 | CHEMBL1099196 | | 6.12 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(OCc3ccc(Cl)c(Cl)c3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1743 | CHEMBL557443 | | 6.89 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | COc1cc(OC)c2c(c1Cl)CC(=O)C/C=C/[C@@H](Sc1ccccc1)[C@H]1O[C@@H]1C[C@@H](C)OC2=O |
| 1744 | CHEMBL3680940 | | 6.0 | CHEMBL2095231 | 1 | Hepatitis C virus | 1 | CHEMBL2095231 | Hepatitis C virus serine protease, NS3/NS4A | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCOC(=O)N4C3)nc(Cl)cc2c1 |
| 1745 | CHEMBL1095673 | | 6.5 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(OCc3ccccc3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1746 | CHEMBL2152355 | | 4.96 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | C[C@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)O[C@@H]1c1ccccc1 |
| 1747 | CHEMBL2152354 | | 4.82 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | C[C@@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)O[C@@H]1c1ccccc1 |
| 1748 | CHEMBL2152361 | | 5.1 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | C[C@H]1C/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)OC[C@@H](c2ccccc2)NC1=O |
| 1749 | CHEMBL2152364 | | 5.4 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | C[C@H]1C/C=C\C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)OC[C@@H](c2ccccc2)NC1=O |
| 1750 | CHEMBL1080649 | | 4.7 | CHEMBL5387 | 1 | Mus musculus | 1 | CHEMBL5387 | Sonic hedgehog protein | O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 |
| 1751 | CHEMBL1081726 | | 5.51 | CHEMBL5602 | 1 | Homo sapiens | 1 | CHEMBL5602 | Sonic hedgehog protein | O=C(C[C@H]1C/C=C/CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 |
| 1752 | CHEMBL1097413 | | 5.9 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | C[C@@H]1OC(=O)c2c(O)cc(NCc3ccccc3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1753 | CHEMBL1094532 | | 6.95 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(OCCNc3ccccn3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1754 | CHEMBL2323583 | | 4.15 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O |
| 1755 | CHEMBL1081114 | BROMOPHYCOLIDE T | 5.08 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | CC1=C2Cc3cc(ccc3O)C(=O)OC(C)(C)[C@H](Br)CC[C@]3(C)O[C@H]3C[C@]2(C)[C@@H](Br)CC1 |
| 1756 | CHEMBL84955 | | 5.64 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CCN(CC)CCNC(=O)CO/N=C1\C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 |
| 1757 | CHEMBL521220 | | 5.07 | CHEMBL612589 | 1 | Mus musculus | 1 | CHEMBL612589 | 4T1 | C/C1=C/[C@@H](C)[C@H](O)C/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1 |
| 1758 | CHEMBL91990 | | 6.4 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCCC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO |
| 1759 | CHEMBL88351 | | 6.52 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | Cc1csc(NC(=O)CNC(=O)[C@@H]2CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)n1 |
| 1760 | CHEMBL89755 | | 6.55 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1761 | CHEMBL313936 | | 6.41 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccccn2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1762 | CHEMBL89179 | | 6.3 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2cccnc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1763 | CHEMBL89512 | | 6.3 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2cccnc2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO |
| 1764 | CHEMBL313047 | | 6.31 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2ccncc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1765 | CHEMBL328479 | | 6.16 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2ccccn2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1766 | CHEMBL89426 | | 6.7 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccn2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO |
| 1767 | CHEMBL328483 | | 6.3 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccncc2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO |
| 1768 | CHEMBL3650143 | | 7.67 | CHEMBL325 | 1 | Homo sapiens | 1 | CHEMBL325 | Histone deacetylase 1 | CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O1 |
| 1769 | CHEMBL560066 | | 6.29 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1770 | CHEMBL562187 | | 7.22 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N\OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1771 | CHEMBL2152379 | | 5.3 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(F)cc2)COC1=O)NCc1ccc(Cl)cc1 |
| 1772 | CHEMBL2152373 | | 5.3 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1cccc(Cl)c1 |
| 1773 | CHEMBL1087530 | | 5.16 | CHEMBL5387 | 1 | Mus musculus | 1 | CHEMBL5387 | Sonic hedgehog protein | O=C(C[C@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 |
| 1774 | CHEMBL2152360 | | 4.7 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | O=C(C[C@@H]1C/C=C/CCC(=O)N[C@@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 |
| 1775 | CHEMBL2152357 | | 5.3 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 |
| 1776 | CHEMBL3900978 | | 8.02 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(CCCn3ccnc3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1777 | CHEMBL486608 | DEACETYLHECTOCHLORIN | 5.22 | CHEMBL614818 | 1 | Homo sapiens | 1 | CHEMBL614818 | HEK293 | C[C@@H]1C(=O)O[C@@H](C(C)(C)O)c2nc(cs2)C(=O)OC(C)(C)[C@H](O)c2nc(cs2)C(=O)O[C@H]1CCCC(C)(Cl)Cl |
| 1778 | CHEMBL2152375 | | 5.3 | CHEMBL6080 | 1 | Mus musculus | 1 | CHEMBL6080 | Smoothened homolog | O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](C2CCCCC2)COC1=O)NCc1ccc(Cl)cc1 |
| 1779 | CHEMBL3628311 | | 5.3 | CHEMBL394 | 1 | Homo sapiens | 1 | CHEMBL394 | HCT-116 | CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N(C)Cc1ccccc1CC(=O)O2 |
| 1780 | CHEMBL1094533 | | 7.23 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(OCCN3CCOCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1781 | CHEMBL394225 | | 5.77 | CHEMBL4822 | 1 | Homo sapiens | 1 | CHEMBL4822 | Beta-secretase 1 | CC1CCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc(cc(N(C)S(C)(=O)=O)c2)CC1 |
| 1782 | CHEMBL3956374 | | 6.45 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NCC3CCNCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1783 | CHEMBL3973244 | | 6.45 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NCCN3CCCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1784 | CHEMBL3974111 | | 7.04 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NCCN3CCOCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1785 | CHEMBL442238 | | 4.66 | CHEMBL4822 | 1 | Homo sapiens | 1 | CHEMBL4822 | Beta-secretase 1 | CC(C)N1CCCCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc1nc(N(C)S(C)(=O)=O)c2 |
| 1786 | CHEMBL89947 | | 6.13 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1787 | CHEMBL3967300 | | 6.32 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(N3CCNC3=O)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1788 | CHEMBL1098080 | | 7.37 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | CCn1cnc2c3c(c(O)cc21)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/3 |
| 1789 | CHEMBL1097280 | | 6.97 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | Cc1nc2c3c(c(O)cc2n1C)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/3 |
| 1790 | CHEMBL557309 | | 4.88 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1C[C@H]2O[C@@H]2CC/C=C/[C@H](O)Cc2cc(O)cc(O)c2C(=O)O1 |
| 1791 | CHEMBL1077390 | | 6.69 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C\[C@@H](C)COC2=O |
| 1792 | CHEMBL1591009 | SPARTIOIDINE | 4.6 | CHEMBL4372 | 1 | Bacillus anthracis | 1 | CHEMBL4372 | Anthrax lethal factor | C=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23 |
| 1793 | CHEMBL1669746 | | 4.78 | CHEMBL3507 | 1 | Rattus norvegicus | 1 | CHEMBL3507 | Mineralocorticoid receptor | COc1cc2c(c(OC)c1)C(=O)O[C@H](C)CCC/C=C\CC2 |
| 1794 | CHEMBL2012390 | | 5.87 | CHEMBL4204 | 1 | Homo sapiens | 1 | CHEMBL4204 | MAP kinase signal-integrating kinase 2 | C[C@H]1CCC[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1 |
| 1795 | CHEMBL1321908 | | 4.5 | CHEMBL4372 | 1 | Bacillus anthracis | 1 | CHEMBL4372 | Anthrax lethal factor | C/C=C1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 |
| 1796 | CHEMBL1599718 | | 5.05 | CHEMBL1293226 | 1 | Homo sapiens | 1 | CHEMBL1293226 | Lysine-specific demethylase 4D-like | C/C=C1\C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 |
| 1797 | CHEMBL1585045 | | 4.1 | CHEMBL2392 | 1 | Homo sapiens | 1 | CHEMBL2392 | DNA polymerase beta | C/C=C1/CC(C)C(C)(O)C(=O)OCC2CCN3CCC(OC1=O)C23 |
| 1798 | CHEMBL361050 | | 7.28 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | O=C1CCCCCCCCCC/C=C2/CC(CO)(CO1)OC2=O |
| 1799 | CHEMBL3357680 | | 4.21 | CHEMBL612557 | 1 | Mus musculus | 1 | CHEMBL612557 | RAW264.7 | C[C@H]1/C=C\C[C@@H]2[C@@H](O)CC[C@H]2CC(=O)OC[C@H]2O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]2O |
| 1800 | CHEMBL1591638 | | 6.5 | CHEMBL3622 | 1 | Homo sapiens | 1 | CHEMBL3622 | Cytochrome P450 2C19 | CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)CCC[C@H]1C |
| 1801 | CHEMBL1526733 | | 5.5 | CHEMBL289 | 1 | Homo sapiens | 1 | CHEMBL289 | Cytochrome P450 2D6 | CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)CCC[C@H]1C |
| 1802 | CHEMBL1367454 | | 4.69 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1CCCCCCCCC(=O)OCCN1C(=O)OC(C)(C)C |
| 1803 | CHEMBL563902 | | 4.8 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1C[C@H]2OC(=O)O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1804 | CHEMBL3355001 | | 5.45 | CHEMBL4718 | 1 | Homo sapiens | 1 | CHEMBL4718 | MAP kinase-interacting serine/threonine-protein kinase MNK1 | O=C1OCCOc2cc(F)ccc2Nc2ncnc3[nH]c4c(c23)CC1CC4 |
| 1805 | CHEMBL3629246 | | 5.05 | CHEMBL5776 | 1 | Homo sapiens | 1 | CHEMBL5776 | Mitogen-activated protein kinase kinase kinase 7 | COc1c(Br)c(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O |
| 1806 | CHEMBL560924 | | 6.82 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO/N=C1\C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 |
| 1807 | CHEMBL556492 | | 5.91 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CO/N=C1/C=C/C=C\[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 |
| 1808 | CHEMBL3629245 | | 5.58 | CHEMBL5776 | 1 | Homo sapiens | 1 | CHEMBL5776 | Mitogen-activated protein kinase kinase kinase 7 | COc1cc2c(c(O)c1Br)C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/2 |
| 1809 | CHEMBL3629242 | | 6.44 | CHEMBL5776 | 1 | Homo sapiens | 1 | CHEMBL5776 | Mitogen-activated protein kinase kinase kinase 7 | COc1cc(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O |
| 1810 | CHEMBL3334710 | | 4.85 | CHEMBL614697 | 1 | Homo sapiens | 1 | CHEMBL614697 | MDA-MB-435 | COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CCC(=O)CC/C=C/C(=O)C2 |
| 1811 | CHEMBL4068569 | | 7.44 | CHEMBL6114 | 1 | Homo sapiens | 1 | CHEMBL6114 | Phospholipase A-2-activating protein | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\C[C@H](C)OC2=O |
| 1812 | CHEMBL3629241 | | 7.11 | CHEMBL5776 | 1 | Homo sapiens | 1 | CHEMBL5776 | Mitogen-activated protein kinase kinase kinase 7 | COC1=CC(O)C2=C(/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O)C1(F)F |
| 1813 | CHEMBL3334711 | | 4.85 | CHEMBL614697 | 1 | Homo sapiens | 1 | CHEMBL614697 | MDA-MB-435 | COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC(=O)CC/C=C/C(=O)C2 |
| 1814 | CHEMBL1094233 | | 6.29 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(O)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1815 | CHEMBL3629244 | | 6.0 | CHEMBL5776 | 1 | Homo sapiens | 1 | CHEMBL5776 | Mitogen-activated protein kinase kinase kinase 7 | COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O |
| 1816 | CHEMBL2012382 | | 4.72 | CHEMBL2094128 | 1 | Homo sapiens | 1 | CHEMBL2094128 | Cyclin-dependent kinase 2/cyclin A | C[C@@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1 |
| 1817 | CHEMBL1335015 | | 4.5 | CHEMBL1293231 | 1 | Mus musculus | 1 | CHEMBL1293231 | Nuclear receptor ROR-gamma | C[C@H]1CCCC(=O)CCC/C=C/c2c(O)cc(O)cc2C(=O)O1 |
| 1818 | CHEMBL3828245 | | 4.29 | CHEMBL391 | 1 | Chlorocebus aethiops | 1 | CHEMBL391 | Vero | COc1cc(O)c2c(c1Cl)/C=C/CCCC(=O)CCC[C@H](C)OC2=O |
| 1819 | CHEMBL3400934 | | 5.75 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C/C1=C\CCC(C)C(C)OC(=O)Cc2cc(O)cc(O)c2C1=O |
| 1820 | CHEMBL103264 | | 8.4 | CHEMBL382 | 1 | Homo sapiens | 1 | CHEMBL382 | CCRF-CEM | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccc(O)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
| 1821 | CHEMBL3891314 | | 4.68 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | C[C@H]1CCC/C=C/[C@H](O)/C=C\[C@H](O)/C=C/C(=O)O1 |
| 1822 | CHEMBL3966477 | | 4.44 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | C[C@H]1CCC[C@@H](O)/C=C/C=C\C(=O)CCC(=O)O1 |
| 1823 | CHEMBL184615 | | 5.75 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | O=C1CCCCCC/C=C2\CC(CO)(CO1)OC2=O |
| 1824 | CHEMBL1446621 | | 5.4 | CHEMBL3622 | 1 | Homo sapiens | 1 | CHEMBL3622 | Cytochrome P450 2C19 | C[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](C)NC1=O |
| 1825 | CHEMBL2407403 | | 4.09 | CHEMBL383 | 1 | Homo sapiens | 1 | CHEMBL383 | HL-60 | C[C@H]1CCC/C=C/[C@H]2CC[C@H](O)[C@@H](CC(=O)O1)O2 |
| 1826 | CHEMBL2407404 | | 4.48 | CHEMBL383 | 1 | Homo sapiens | 1 | CHEMBL383 | HL-60 | C[C@H]1CCC/C=C/[C@H]2CC[C@H](O)[C@H](CC(=O)O1)O2 |
| 1827 | CHEMBL3909858 | | 4.41 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | C[C@H]1CCCCC[C@H](O)CC[C@H](O)/C=C/C(=O)O1 |
| 1828 | CHEMBL3980956 | | 5.25 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/C(=O)/C=C\1 |
| 1829 | CHEMBL3936686 | | 4.96 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | CO[C@H]1/C=C/C=C\C(=O)CCC(=O)O[C@@H](C)CCC1 |
| 1830 | CHEMBL1077886 | | 5.35 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(I)=C/OC2=O |
| 1831 | CHEMBL1077980 | | 6.46 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\OC2=O |
| 1832 | CHEMBL1669749 | | 5.05 | CHEMBL3507 | 1 | Rattus norvegicus | 1 | CHEMBL3507 | Mineralocorticoid receptor | C[C@@H]1CCCCCCCc2cc(O)cc(O)c2C(=O)O1 |
| 1833 | CHEMBL1316592 | | 5.5 | CHEMBL1963 | 1 | Homo sapiens | 1 | CHEMBL1963 | Thyroid stimulating hormone receptor | C[C@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N2CCC[C@@H]2C(=O)OC1 |
| 1834 | CHEMBL2373671 | | 6.6 | CHEMBL4372 | 1 | Bacillus anthracis | 1 | CHEMBL4372 | Anthrax lethal factor | C[C@@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]2[C@H](O)/C=C\C(=O)O1 |
| 1835 | CHEMBL1742349 | | 5.1 | CHEMBL3356 | 1 | Homo sapiens | 1 | CHEMBL3356 | Cytochrome P450 1A2 | CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C |
| 1836 | CHEMBL1235084 | | 5.12 | CHEMBL3879801 | 1 | | 1 | CHEMBL3879801 | NON-PROTEIN TARGET | O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1 |
| 1837 | CHEMBL3916007 | | 4.06 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC[C@H](O)CCC2 |
| 1838 | CHEMBL561866 | | 5.04 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1C[C@H]2S[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1839 | CHEMBL569599 | | 4.88 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1C[C@@H](O)[C@H](Cl)/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1840 | CHEMBL552123 | | 5.11 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1C[C@H]2O[C@@H]2C/C=C/CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1841 | CHEMBL550998 | | 5.68 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\[C@H](O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1842 | CHEMBL559732 | | 4.6 | CHEMBL378 | 1 | Human immunodeficiency virus 1 | 1 | CHEMBL378 | Human immunodeficiency virus 1 | C[C@@H]1C[C@@H](O)[C@@H](O)/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1843 | CHEMBL3827720 | | 4.05 | CHEMBL398 | 1 | Homo sapiens | 1 | CHEMBL398 | KB | C[C@H]1CCCC(=O)CCC/C=C/c2c(Cl)c(O)cc(O)c2C(=O)O1 |
| 1844 | CHEMBL2012384 | | 5.79 | CHEMBL4204 | 1 | Homo sapiens | 1 | CHEMBL4204 | MAP kinase signal-integrating kinase 2 | C[C@H]1C/C=C/CCCC/C=C/c2cc(O)cc(O)c2C(=O)O1 |
| 1845 | CHEMBL1080988 | | 4.82 | CHEMBL5387 | 1 | Mus musculus | 1 | CHEMBL5387 | Sonic hedgehog protein | O=C(C[C@H]1C/C=C/CCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1 |
| 1846 | CHEMBL1097653 | | 6.44 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | C[C@@H]1OC(=O)c2c(O)cc(N)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1847 | CHEMBL3922219 | | 6.73 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(N3CCOC3=O)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1848 | CHEMBL3358526 | | 4.68 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@H]1CC/C=C/N(C)C(=O)CCC[C@@H](C)C[C@@H](C(C)(C)C)OC1=O |
| 1849 | CHEMBL3358523 | | 5.4 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@H]1CCCC(=O)N(C)/C=C/CC[C@H](C)C(=O)O[C@H](C(C)(C)C)C1 |
| 1850 | CHEMBL3358521 | | 5.68 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1CCCC(=O)N(C)/C=C/CC[C@@H](C)C(=O)O[C@@H](C(C)(C)C)C1 |
| 1851 | CHEMBL88427 | | 5.64 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 |
| 1852 | CHEMBL3358524 | | 5.35 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@H]1CCCCN(C)C(=O)CCC[C@@H](C)C[C@H](C(C)(C)C)OC1=O |
| 1853 | CHEMBL3358522 | | 5.52 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1CCCC(=O)N(C)CCCC[C@@H](C)C(=O)O[C@@H](C(C)(C)C)C1 |
| 1854 | CHEMBL1099077 | | 7.64 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | C[C@@H]1OC(=O)c2c(O)cc3c(ncn3C)c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1855 | CHEMBL3940603 | | 6.74 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | CCNc1cc(O)c2c(c1)C#CC[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1856 | CHEMBL3915384 | | 7.0 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NCC(N)=O)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1857 | CHEMBL2012392 | | 6.24 | CHEMBL4204 | 1 | Homo sapiens | 1 | CHEMBL4204 | MAP kinase signal-integrating kinase 2 | C[C@H]1C/C=C/[C@H]2OC(C)(C)O[C@H]2CC/C=C/c2cc(O)cc(O)c2C(=O)O1 |
| 1858 | CHEMBL1095513 | | 7.0 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | CCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1859 | CHEMBL1096740 | | 6.36 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | C[C@@H]1OC(=O)c2c(O)cc(N(C)C)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1860 | CHEMBL3898540 | | 6.62 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C=C/[C@@H](C)[C@H](C)OC2=O |
| 1861 | CHEMBL211494 | | 6.05 | CHEMBL238 | 1 | Homo sapiens | 1 | CHEMBL238 | Dopamine transporter | CN1C2CCC1C1COC(=O)CCCCC(=O)Nc3ccc(cc3)C1C2 |
| 1862 | CHEMBL1551632 | | 6.15 | CHEMBL1287622 | 1 | Homo sapiens | 1 | CHEMBL1287622 | Lethal(3)malignant brain tumor-like protein 1 | O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1 |
| 1863 | CHEMBL1606783 | | 5.49 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCCCc2ccccc21 |
| 1864 | CHEMBL3828600 | | 4.07 | CHEMBL398 | 1 | Homo sapiens | 1 | CHEMBL398 | KB | CCC(=O)Oc1cc(O)c2c(c1)/C=C/CCC[C@@H](O)CCC[C@H](C)OC2=O |
| 1865 | CHEMBL38750 | | 4.66 | CHEMBL4302 | 1 | Homo sapiens | 1 | CHEMBL4302 | P-glycoprotein 1 | CC(C)[C@@H]1OC(=O)[C@@H](C)COC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C1=O |
| 1866 | CHEMBL38248 | | 4.37 | CHEMBL4302 | 1 | Homo sapiens | 1 | CHEMBL4302 | P-glycoprotein 1 | COCO[C@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)OCC(=O)N(C)[C@H]1Cc1ccccc1 |
| 1867 | CHEMBL1555119 | | 5.5 | CHEMBL3397 | 1 | Homo sapiens | 1 | CHEMBL3397 | Cytochrome P450 2C9 | CO[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C |
| 1868 | CHEMBL1442330 | | 6.0 | CHEMBL1293299 | 1 | Homo sapiens | 1 | CHEMBL1293299 | Histone-lysine N-methyltransferase MLL | CC(=O)O[C@]1(C)C(=O)OC/C2=C/CN(C)CCC(OC(=O)[C@@](O)(C(C)O)C[C@H]1C)C2=O |
| 1869 | CHEMBL1396867 | | 5.1 | CHEMBL3397 | 1 | Homo sapiens | 1 | CHEMBL3397 | Cytochrome P450 2C9 | CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C |
| 1870 | CHEMBL2313364 | spiruchostatin B | 8.66 | CHEMBL2093865 | 1 | Homo sapiens | 1 | CHEMBL2093865 | Histone deacetylase | CCC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O |
| 1871 | CHEMBL90332 | | 6.92 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 |
| 1872 | CHEMBL558508 | RADICICOL DIACETATE | 6.52 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC(=O)Oc1cc(OC(C)=O)c2c(c1Cl)CC(=O)/C=C/C=C\[C@H]1O[C@@H]1C[C@@H](C)OC2=O |
| 1873 | CHEMBL3948014 | | 6.84 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | CCNc1cc(O)c2c(c1)/C=C/C[C@@H]1OC(=O)O[C@@H]1C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1874 | CHEMBL3358525 | | 4.72 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | C[C@@H]1CCCC(=O)N(C)/C=C/CC[C@@H](C)C(=O)O[C@H](C(C)(C)C)C1 |
| 1875 | CHEMBL90499 | | 5.7 | CHEMBL3706 | 1 | Homo sapiens | 1 | CHEMBL3706 | ADAM17 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(F)(F)F)CCCCNC(=O)OCCC[C@@H]1C(=O)NO |
| 1876 | CHEMBL1098878 | | 6.53 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | COc1cc(O)c2c(c1)NC(=O)C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1877 | CHEMBL4082892 | | 5.9 | CHEMBL5311 | 1 | Homo sapiens | 1 | CHEMBL5311 | Serine/threonine-protein kinase receptor R3 | C=C1CCC[C@H](C)OC(=O)c2c(O)cc(OC)cc2CCC[C@H](O)[C@@H]1O |
| 1878 | CHEMBL1079179 | | 5.94 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C\[C@H](C)[C@H](C)OC2=O |
| 1879 | CHEMBL2012394 | | 4.72 | CHEMBL2094128 | 1 | Homo sapiens | 1 | CHEMBL2094128 | Cyclin-dependent kinase 2/cyclin A | COc1cc(O)c2c(c1)/C=C/CC[C@H](O)[C@H](O)/C=C/C[C@H](C)OC2=O |
| 1880 | CHEMBL1669772 | | 5.96 | CHEMBL3507 | 1 | Rattus norvegicus | 1 | CHEMBL3507 | Mineralocorticoid receptor | CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCC2 |
| 1881 | CHEMBL1099228 | ZEAENOL | 5.0 | CHEMBL5776 | 1 | Homo sapiens | 1 | CHEMBL5776 | Mitogen-activated protein kinase kinase kinase 7 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@@H](O)/C=C/C[C@H](C)OC2=O |
| 1882 | CHEMBL1801951 | | 5.58 | CHEMBL5776 | 1 | Homo sapiens | 1 | CHEMBL5776 | Mitogen-activated protein kinase kinase kinase 7 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O |
| 1883 | CHEMBL1099198 | | 5.77 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | COc1cc(O)c2c(c1)OCC[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1884 | CHEMBL1094363 | PAECILOMYCIN A | 6.11 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | COc1cc(O)c2c(c1)[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](O)/C=C/C[C@H](C)OC2=O |
| 1885 | CHEMBL1094534 | PAECILOMYCIN B | 5.42 | CHEMBL364 | 1 | Plasmodium falciparum | 1 | CHEMBL364 | Plasmodium falciparum | COc1cc(O)c2c(c1)[C@@H]1O[C@@H]([C@@H](O)C[C@H]1O)[C@H](O)/C=C/C[C@H](C)OC2=O |
| 1886 | CHEMBL4072401 | | 5.75 | CHEMBL5311 | 1 | Homo sapiens | 1 | CHEMBL5311 | Serine/threonine-protein kinase receptor R3 | COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)[C@H](O)CCC[C@H](C)OC2=O |
| 1887 | CHEMBL4061009 | | 6.11 | CHEMBL5311 | 1 | Homo sapiens | 1 | CHEMBL5311 | Serine/threonine-protein kinase receptor R3 | COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)[C@@H](O)CCC[C@H](C)OC2=O |
| 1888 | CHEMBL1367868 | | 5.4 | CHEMBL289 | 1 | Homo sapiens | 1 | CHEMBL289 | Cytochrome P450 2D6 | CO[C@@H]1COC(=O)C/C=C\[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C |
| 1889 | CHEMBL364849 | | 6.97 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | O=C1CCCCCCCCCC/C=C2\CC(CO)(CO1)CC2=O |
| 1890 | CHEMBL383015 | RADANAMYCIN | 5.92 | CHEMBL387 | 1 | Homo sapiens | 1 | CHEMBL387 | MCF7 | COc1c(O)cc2c(O)c1CC(C)OC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)N2 |
| 1891 | CHEMBL565044 | | 5.63 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC(=O)S[C@@H]1/C=C/CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O[C@H](C)C[C@H]2O[C@@H]21 |
| 1892 | CHEMBL549289 | | 6.3 | CHEMBL612545 | 1 | | 1 | CHEMBL612545 | Unchecked | CC(=O)S[C@@H]1/C=C\CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O[C@H](C)C[C@H]2O[C@@H]21 |
| 1893 | CHEMBL1095165 | | 6.21 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | C[C@@H]1OC(=O)c2c(O)cc(C(O)(F)F)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1894 | CHEMBL1098879 | | 6.09 | CHEMBL612794 | 1 | Homo sapiens | 1 | CHEMBL612794 | U-937 | COc1cc(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1895 | CHEMBL1082035 | | 5.05 | CHEMBL614245 | 1 | Homo sapiens | 1 | CHEMBL614245 | THP-1 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C\[C@@H](CC(F)(F)F)[C@H](C)OC2=O |
| 1896 | CHEMBL3827476 | | 4.28 | CHEMBL398 | 1 | Homo sapiens | 1 | CHEMBL398 | KB | CC(=O)Oc1cc(O)c2c(c1)/C=C/CCCC(=O)CCC[C@H](C)OC2=O |
| 1897 | CHEMBL1076352 | | 4.16 | CHEMBL5387 | 1 | Mus musculus | 1 | CHEMBL5387 | Sonic hedgehog protein | O=C(C[C@@H]1C/C=C/CCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1 |
| 1898 | CHEMBL3957257 | | 8.32 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C=C/[C@@H](C)[C@H](C)OC2=O |
| 1899 | CHEMBL3895505 | | 6.38 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
| 1900 | CHEMBL1475192 | | 5.0 | CHEMBL3356 | 1 | Homo sapiens | 1 | CHEMBL3356 | Cytochrome P450 1A2 | CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C |
| 1901 | CHEMBL1593232 | | 7.0 | CHEMBL4372 | 1 | Bacillus anthracis | 1 | CHEMBL4372 | Anthrax lethal factor | CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C |
| 1902 | CHEMBL1301249 | | 5.5 | CHEMBL2093861 | 1 | Homo sapiens | 1 | CHEMBL2093861 | Menin/Histone-lysine N-methyltransferase MLL | COc1cc2c(c(OC)c1)C(=O)OC(C)CCCC(=O)CCCCC2 |
| 1903 | CHEMBL394224 | | 5.22 | CHEMBL4822 | 1 | Homo sapiens | 1 | CHEMBL4822 | Beta-secretase 1 | CN(c1cc2cc(n1)N(CC1CC1)CCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O |
| 1904 | CHEMBL3950457 | | 6.44 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@@H]1OC(=O)c2c(O)cc(NCC(=O)O)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C |
| 1905 | CHEMBL3933684 | | 6.33 | CHEMBL3587 | 1 | Homo sapiens | 1 | CHEMBL3587 | Dual specificity mitogen-activated protein k |
