update
This commit is contained in:
root
6
.gitignore
vendored
Normal file
6
.gitignore
vendored
Normal file
@@ -0,0 +1,6 @@
|
||||
*.pkl
|
||||
*.png
|
||||
*.qzip
|
||||
*.gz
|
||||
.vscode
|
||||
*.maegz
|
||||
110
MIC/qsar_1D.py
Normal file
110
MIC/qsar_1D.py
Normal file
@@ -0,0 +1,110 @@
|
||||
#!/usr/bin/env python
|
||||
# -*- encoding: utf-8 -*-
|
||||
'''
|
||||
@file :qsar_1d.py
|
||||
@Description: : 1D-QSAR modeling with SMILES and MIC data
|
||||
@Date :2024/09/28
|
||||
@Author :lyzeng
|
||||
@Email :pylyzeng@gmail.com
|
||||
@version :1.0
|
||||
'''
|
||||
|
||||
import pandas as pd
|
||||
import numpy as np
|
||||
from rdkit import Chem
|
||||
from rdkit.Chem import Descriptors
|
||||
from sklearn.model_selection import train_test_split
|
||||
from sklearn.linear_model import LinearRegression, SGDRegressor
|
||||
from sklearn.ensemble import RandomForestRegressor
|
||||
from sklearn.neighbors import KNeighborsRegressor
|
||||
from sklearn.tree import DecisionTreeRegressor
|
||||
from sklearn.neural_network import MLPRegressor
|
||||
from xgboost import XGBRegressor
|
||||
from sklearn.metrics import mean_squared_error, r2_score
|
||||
import matplotlib.pyplot as plt
|
||||
import joblib
|
||||
import os
|
||||
|
||||
# Function to calculate 1D-QSAR descriptors
|
||||
def calculate_1dqsar_repr(smiles):
|
||||
mol = Chem.MolFromSmiles(smiles)
|
||||
if mol is None:
|
||||
return None
|
||||
descriptors = [
|
||||
Descriptors.MolWt(mol),
|
||||
Descriptors.MolLogP(mol),
|
||||
Descriptors.NumHDonors(mol),
|
||||
Descriptors.NumHAcceptors(mol),
|
||||
Descriptors.TPSA(mol),
|
||||
Descriptors.NumRotatableBonds(mol),
|
||||
Descriptors.NumAromaticRings(mol),
|
||||
Descriptors.NumAliphaticRings(mol),
|
||||
Descriptors.NumSaturatedRings(mol),
|
||||
Descriptors.NumHeteroatoms(mol),
|
||||
Descriptors.NumValenceElectrons(mol),
|
||||
Descriptors.NumRadicalElectrons(mol),
|
||||
Descriptors.qed(mol)
|
||||
]
|
||||
return descriptors
|
||||
|
||||
if __name__ == '__main__':
|
||||
# Load your dataset
|
||||
df = pd.read_csv('/mnt/c/project/qsar/data/A_85.csv', sep=';')
|
||||
df_with_MIC = df[df['Standard Type'] == 'MIC']
|
||||
|
||||
# Select relevant columns
|
||||
qsar_df = df_with_MIC[['Smiles', 'Standard Value']].copy()
|
||||
qsar_df.rename(columns={'Smiles': 'SMILES', 'Standard Value': 'TARGET'}, inplace=True)
|
||||
|
||||
# Calculate 1D-QSAR descriptors for each molecule
|
||||
qsar_df['1dqsar_mr'] = qsar_df['SMILES'].apply(calculate_1dqsar_repr)
|
||||
|
||||
# Remove rows where descriptor calculation failed
|
||||
qsar_df = qsar_df.dropna()
|
||||
|
||||
# Split the data into training and testing sets
|
||||
train_df, test_df = train_test_split(qsar_df, test_size=0.2, random_state=42)
|
||||
|
||||
# Convert the data to NumPy arrays
|
||||
train_x = np.array(train_df['1dqsar_mr'].tolist())
|
||||
train_y = np.array(train_df['TARGET'].tolist())
|
||||
test_x = np.array(test_df['1dqsar_mr'].tolist())
|
||||
test_y = np.array(test_df['TARGET'].tolist())
|
||||
|
||||
# Define regressors to use
|
||||
regressors = [
|
||||
("Linear Regression", LinearRegression()),
|
||||
("Stochastic Gradient Descent", SGDRegressor(random_state=42)),
|
||||
("K-Nearest Neighbors", KNeighborsRegressor()),
|
||||
("Decision Tree", DecisionTreeRegressor(random_state=42)),
|
||||
("Random Forest", RandomForestRegressor(random_state=42)),
|
||||
("XGBoost", XGBRegressor(eval_metric="rmse", random_state=42)),
|
||||
("Multi-layer Perceptron", MLPRegressor(hidden_layer_sizes=(128, 64, 32), activation='relu', solver='adam', max_iter=10000, random_state=42)),
|
||||
]
|
||||
|
||||
# Initialize results dictionary
|
||||
results = {}
|
||||
|
||||
# Train and evaluate each regressor
|
||||
for name, regressor in regressors:
|
||||
regressor.fit(train_x, train_y)
|
||||
pred_y = regressor.predict(test_x)
|
||||
mse = mean_squared_error(test_y, pred_y)
|
||||
r2 = r2_score(test_y, pred_y)
|
||||
results[f"1D-QSAR-{name}"] = {"MSE": mse, "R2": r2}
|
||||
print(f"[1D-QSAR][{name}]\tMSE:{mse:.4f}\tR2:{r2:.4f}")
|
||||
|
||||
# Save the trained model
|
||||
model_filename = f"1d_qsar_{name.replace(' ', '_').lower()}_model.pkl"
|
||||
joblib.dump(regressor, os.path.join(os.getcwd(), model_filename))
|
||||
print(f"Model saved to {model_filename}")
|
||||
|
||||
# Sort results by R2 score
|
||||
sorted_results = sorted(results.items(), key=lambda x: x[1]["R2"], reverse=True)
|
||||
|
||||
# Plot results (optional, for example purposes)
|
||||
plt.figure(figsize=(10, 6), dpi=300)
|
||||
plt.title("R2 Scores for Regressors")
|
||||
plt.barh([name for name, _ in sorted_results], [result['R2'] for _, result in sorted_results])
|
||||
plt.xlabel("R2 Score")
|
||||
plt.savefig('qsar_1D_r2_scores.png', dpi=300)
|
||||
94
MIC/qsar_1D_predict.py
Normal file
94
MIC/qsar_1D_predict.py
Normal file
@@ -0,0 +1,94 @@
|
||||
import joblib
|
||||
import numpy as np
|
||||
from rdkit import Chem
|
||||
from rdkit.Chem import Descriptors
|
||||
from pathlib import Path
|
||||
from pprint import pprint
|
||||
|
||||
# Function to calculate 1D-QSAR descriptors
|
||||
def calculate_1dqsar_repr(smiles):
|
||||
mol = Chem.MolFromSmiles(smiles)
|
||||
if mol is None:
|
||||
return None
|
||||
descriptors = [
|
||||
Descriptors.MolWt(mol),
|
||||
Descriptors.MolLogP(mol),
|
||||
Descriptors.NumHDonors(mol),
|
||||
Descriptors.NumHAcceptors(mol),
|
||||
Descriptors.TPSA(mol),
|
||||
Descriptors.NumRotatableBonds(mol),
|
||||
Descriptors.NumAromaticRings(mol),
|
||||
Descriptors.NumAliphaticRings(mol),
|
||||
Descriptors.NumSaturatedRings(mol),
|
||||
Descriptors.NumHeteroatoms(mol),
|
||||
Descriptors.NumValenceElectrons(mol),
|
||||
Descriptors.NumRadicalElectrons(mol),
|
||||
Descriptors.qed(mol)
|
||||
]
|
||||
return descriptors
|
||||
|
||||
|
||||
# Load the SDF file and convert to SMILES
|
||||
sdf_file_list = [i for i in Path('../predict_data').glob('*.sdf')]
|
||||
# sdf_file = '/mnt/c/project/qsar/predict_data/chem1.sdf'
|
||||
sdf_results = {}
|
||||
for sdf_file in sdf_file_list:
|
||||
supplier = Chem.SDMolSupplier(sdf_file)
|
||||
new_mol = [mol for mol in supplier][0] # Assuming only one molecule in SDF
|
||||
smiles = Chem.MolToSmiles(new_mol)
|
||||
|
||||
# Calculate the 1D-QSAR descriptors
|
||||
descriptor = calculate_1dqsar_repr(smiles)
|
||||
descriptor_array = np.array(descriptor).reshape(1, -1)
|
||||
|
||||
# Load the saved model (use the model that performed best in training)
|
||||
model_file_list = [i for i in Path().cwd().glob('1d_qsar_*.pkl')]
|
||||
|
||||
results = {}
|
||||
|
||||
for model_file in model_file_list:
|
||||
model = joblib.load(model_file)
|
||||
# Predict the MIC value
|
||||
predicted_mic = model.predict(descriptor_array)
|
||||
# print(f"Predicted MIC value: {predicted_mic[0]}")
|
||||
results[model_file.stem] = predicted_mic[0]
|
||||
|
||||
sdf_results[sdf_file.stem] = results
|
||||
|
||||
pprint(sdf_results)
|
||||
|
||||
import seaborn as sns
|
||||
import matplotlib.pyplot as plt
|
||||
import pandas as pd
|
||||
|
||||
# Filter out negative MIC values from sdf_results
|
||||
filtered_sdf_results = {}
|
||||
for sdf_name, model_results in sdf_results.items():
|
||||
filtered_results = {model_name: mic_value for model_name, mic_value in model_results.items() if mic_value >= 0}
|
||||
filtered_sdf_results[sdf_name] = filtered_results
|
||||
|
||||
# Convert the filtered results to a DataFrame for easier plotting
|
||||
filtered_data = []
|
||||
for sdf_name, model_results in filtered_sdf_results.items():
|
||||
for model_name, mic_value in model_results.items():
|
||||
filtered_data.append({'SDF': sdf_name, 'Model': model_name, 'MIC': mic_value})
|
||||
|
||||
df = pd.DataFrame(filtered_data)
|
||||
|
||||
# Set up the matplotlib figure
|
||||
plt.figure(figsize=(12, 8))
|
||||
|
||||
# Create a seaborn barplot with the filtered data
|
||||
sns.barplot(x='SDF', y='MIC', hue='Model', data=df, palette='tab20')
|
||||
|
||||
# Customize the plot
|
||||
plt.title('Predicted MIC values by Model for Each SDF (Filtered)')
|
||||
plt.xlabel('SDF Files')
|
||||
plt.ylabel('Predicted MIC Values')
|
||||
plt.xticks(rotation=45)
|
||||
plt.legend(title='Model')
|
||||
|
||||
# Show the plot
|
||||
plt.tight_layout()
|
||||
plt.show()
|
||||
|
||||
97
MIC/qsar_2D.py
Normal file
97
MIC/qsar_2D.py
Normal file
@@ -0,0 +1,97 @@
|
||||
#!/usr/bin/env python
|
||||
# -*- encoding: utf-8 -*-
|
||||
'''
|
||||
@file :qsar_2d.py
|
||||
@Description: : 2D-QSAR modeling with SMILES and MIC data
|
||||
@Date :2024/09/28
|
||||
@Author :lyzeng
|
||||
@Email :pylyzeng@gmail.com
|
||||
@version :1.0
|
||||
'''
|
||||
|
||||
import pandas as pd
|
||||
import numpy as np
|
||||
from rdkit import Chem
|
||||
from rdkit.Chem import AllChem
|
||||
from sklearn.model_selection import train_test_split
|
||||
from sklearn.linear_model import LinearRegression, SGDRegressor
|
||||
from sklearn.ensemble import RandomForestRegressor
|
||||
from sklearn.neighbors import KNeighborsRegressor
|
||||
from sklearn.tree import DecisionTreeRegressor
|
||||
from sklearn.neural_network import MLPRegressor
|
||||
from xgboost import XGBRegressor
|
||||
from sklearn.metrics import mean_squared_error, r2_score
|
||||
import matplotlib.pyplot as plt
|
||||
import joblib
|
||||
import os
|
||||
|
||||
# Function to calculate 2D-QSAR descriptors using Morgan Fingerprints
|
||||
def calculate_2dqsar_repr(smiles):
|
||||
mol = Chem.MolFromSmiles(smiles)
|
||||
if mol is None:
|
||||
return None
|
||||
# Calculate Morgan fingerprint with radius 3 and 1024 bits
|
||||
fp = AllChem.GetMorganFingerprintAsBitVect(mol, 3, nBits=1024)
|
||||
return np.array(fp)
|
||||
|
||||
if __name__ == '__main__':
|
||||
# Load your dataset
|
||||
df = pd.read_csv('/mnt/c/project/qsar/data/A_85.csv', sep=';')
|
||||
df_with_MIC = df[df['Standard Type'] == 'MIC']
|
||||
|
||||
# Select relevant columns
|
||||
qsar_df = df_with_MIC[['Smiles', 'Standard Value']].copy()
|
||||
qsar_df.rename(columns={'Smiles': 'SMILES', 'Standard Value': 'TARGET'}, inplace=True)
|
||||
|
||||
# Calculate 2D-QSAR descriptors for each molecule
|
||||
qsar_df['2dqsar_mr'] = qsar_df['SMILES'].apply(calculate_2dqsar_repr)
|
||||
|
||||
# Remove rows where descriptor calculation failed
|
||||
qsar_df = qsar_df.dropna()
|
||||
|
||||
# Split the data into training and testing sets
|
||||
train_df, test_df = train_test_split(qsar_df, test_size=0.2, random_state=42)
|
||||
|
||||
# Convert the data to NumPy arrays
|
||||
train_x = np.array(train_df['2dqsar_mr'].tolist())
|
||||
train_y = np.array(train_df['TARGET'].tolist())
|
||||
test_x = np.array(test_df['2dqsar_mr'].tolist())
|
||||
test_y = np.array(test_df['TARGET'].tolist())
|
||||
|
||||
# Define regressors to use
|
||||
regressors = [
|
||||
("Linear Regression", LinearRegression()),
|
||||
("Stochastic Gradient Descent", SGDRegressor(random_state=42)),
|
||||
("K-Nearest Neighbors", KNeighborsRegressor()),
|
||||
("Decision Tree", DecisionTreeRegressor(random_state=42)),
|
||||
("Random Forest", RandomForestRegressor(random_state=42)),
|
||||
("XGBoost", XGBRegressor(eval_metric="rmse", random_state=42)),
|
||||
("Multi-layer Perceptron", MLPRegressor(hidden_layer_sizes=(128, 64, 32), activation='relu', solver='adam', max_iter=10000, random_state=42)),
|
||||
]
|
||||
|
||||
# Initialize results dictionary
|
||||
results = {}
|
||||
|
||||
# Train and evaluate each regressor
|
||||
for name, regressor in regressors:
|
||||
regressor.fit(train_x, train_y)
|
||||
pred_y = regressor.predict(test_x)
|
||||
mse = mean_squared_error(test_y, pred_y)
|
||||
r2 = r2_score(test_y, pred_y)
|
||||
results[f"2D-QSAR-{name}"] = {"MSE": mse, "R2": r2}
|
||||
print(f"[2D-QSAR][{name}]\tMSE:{mse:.4f}\tR2:{r2:.4f}")
|
||||
|
||||
# Save the trained model
|
||||
model_filename = f"2d_qsar_{name.replace(' ', '_').lower()}_model.pkl"
|
||||
joblib.dump(regressor, os.path.join(os.getcwd(), model_filename))
|
||||
print(f"Model saved to {model_filename}")
|
||||
|
||||
# Sort results by R2 score
|
||||
sorted_results = sorted(results.items(), key=lambda x: x[1]["R2"], reverse=True)
|
||||
|
||||
# 绘制回归模型R2值的柱状图
|
||||
plt.figure(figsize=(10, 6), dpi=300)
|
||||
plt.title("R2 Scores for Regressors")
|
||||
plt.barh([name for name, _ in sorted_results], [result['R2'] for _, result in sorted_results])
|
||||
plt.xlabel("R2 Score")
|
||||
plt.savefig('qsar_2D_r2_scores.png', dpi=300)
|
||||
78
MIC/qsar_2D_predict.py
Normal file
78
MIC/qsar_2D_predict.py
Normal file
@@ -0,0 +1,78 @@
|
||||
import joblib
|
||||
import numpy as np
|
||||
from rdkit import Chem
|
||||
from rdkit.Chem import AllChem
|
||||
from pathlib import Path
|
||||
from pprint import pprint
|
||||
# Function to calculate 2D-QSAR descriptors using Morgan Fingerprints
|
||||
def calculate_2dqsar_repr(smiles):
|
||||
mol = Chem.MolFromSmiles(smiles)
|
||||
if mol is None:
|
||||
return None
|
||||
# Calculate Morgan fingerprint with radius 3 and 1024 bits
|
||||
fp = AllChem.GetMorganFingerprintAsBitVect(mol, 3, nBits=1024)
|
||||
return np.array(fp)
|
||||
|
||||
# Load the SDF file and convert to SMILES
|
||||
sdf_file_list = [i for i in Path('../predict_data').glob('*.sdf')]
|
||||
# sdf_file = '/mnt/c/project/qsar/predict_data/chem1.sdf'
|
||||
sdf_results = {}
|
||||
for sdf_file in sdf_file_list:
|
||||
supplier = Chem.SDMolSupplier(sdf_file)
|
||||
new_mol = [mol for mol in supplier][0] # Assuming only one molecule in SDF
|
||||
smiles = Chem.MolToSmiles(new_mol)
|
||||
|
||||
# Calculate the 2D-QSAR descriptors
|
||||
descriptor = calculate_2dqsar_repr(smiles)
|
||||
descriptor_array = np.array(descriptor).reshape(1, -1)
|
||||
|
||||
# Load the saved model (use the model that performed best in training)
|
||||
model_file_list = [i for i in Path().cwd().glob('2d_qsar_*.pkl')]
|
||||
|
||||
results = {}
|
||||
|
||||
for model_file in model_file_list:
|
||||
model = joblib.load(model_file)
|
||||
# Predict the MIC value
|
||||
predicted_mic = model.predict(descriptor_array)
|
||||
# print(f"Predicted MIC value: {predicted_mic[0]}")
|
||||
results[model_file.stem] = predicted_mic[0]
|
||||
|
||||
sdf_results[sdf_file.stem] = results
|
||||
|
||||
pprint(sdf_results)
|
||||
|
||||
import seaborn as sns
|
||||
import matplotlib.pyplot as plt
|
||||
import pandas as pd
|
||||
|
||||
# Filter out negative MIC values from sdf_results
|
||||
filtered_sdf_results = {}
|
||||
for sdf_name, model_results in sdf_results.items():
|
||||
filtered_results = {model_name: mic_value for model_name, mic_value in model_results.items() if mic_value >= 0}
|
||||
filtered_sdf_results[sdf_name] = filtered_results
|
||||
|
||||
# Convert the filtered results to a DataFrame for easier plotting
|
||||
filtered_data = []
|
||||
for sdf_name, model_results in filtered_sdf_results.items():
|
||||
for model_name, mic_value in model_results.items():
|
||||
filtered_data.append({'SDF': sdf_name, 'Model': model_name, 'MIC': mic_value})
|
||||
|
||||
df = pd.DataFrame(filtered_data)
|
||||
|
||||
# Set up the matplotlib figure
|
||||
plt.figure(figsize=(12, 8))
|
||||
|
||||
# Create a seaborn barplot with the filtered data
|
||||
sns.barplot(x='SDF', y='MIC', hue='Model', data=df, palette='tab20')
|
||||
|
||||
# Customize the plot
|
||||
plt.title('Predicted MIC values by Model for Each SDF (Filtered)')
|
||||
plt.xlabel('SDF Files')
|
||||
plt.ylabel('Predicted MIC Values')
|
||||
plt.xticks(rotation=45)
|
||||
plt.legend(title='Model')
|
||||
|
||||
# Show the plot
|
||||
plt.tight_layout()
|
||||
plt.show()
|
||||
116
MIC/qsar_3D.py
Normal file
116
MIC/qsar_3D.py
Normal file
@@ -0,0 +1,116 @@
|
||||
#!/usr/bin/env python
|
||||
# -*- encoding: utf-8 -*-
|
||||
'''
|
||||
@file :qsar_3d.py
|
||||
@Description: : 3D-QSAR modeling with SMILES and MIC data
|
||||
@Date :2024/09/28
|
||||
@Author :lyzeng
|
||||
@Email :pylyzeng@gmail.com
|
||||
@version :1.0
|
||||
'''
|
||||
|
||||
import pandas as pd
|
||||
import numpy as np
|
||||
from rdkit import Chem
|
||||
from rdkit.Chem import AllChem
|
||||
from rdkit.Chem import rdPartialCharges
|
||||
from sklearn.model_selection import train_test_split
|
||||
from sklearn.linear_model import LinearRegression, SGDRegressor
|
||||
from sklearn.ensemble import RandomForestRegressor
|
||||
from sklearn.neighbors import KNeighborsRegressor
|
||||
from sklearn.tree import DecisionTreeRegressor
|
||||
from sklearn.neural_network import MLPRegressor
|
||||
from xgboost import XGBRegressor
|
||||
from sklearn.metrics import mean_squared_error, r2_score
|
||||
import matplotlib.pyplot as plt
|
||||
import joblib
|
||||
import os
|
||||
|
||||
# Function to calculate 3D-QSAR descriptors using Coulomb Matrix
|
||||
def calculate_3dqsar_repr(SMILES, max_atoms=100, three_d=False):
|
||||
mol = Chem.MolFromSmiles(SMILES) # 从SMILES表示创建分子对象
|
||||
mol = Chem.AddHs(mol) # 添加氢原子
|
||||
if three_d:
|
||||
AllChem.EmbedMolecule(mol, AllChem.ETKDG()) # 计算3D坐标
|
||||
else:
|
||||
AllChem.Compute2DCoords(mol) # 计算2D坐标
|
||||
natoms = mol.GetNumAtoms() # 获取原子数量
|
||||
rdPartialCharges.ComputeGasteigerCharges(mol) # 计算分子的Gasteiger电荷
|
||||
charges = np.array([float(atom.GetProp("_GasteigerCharge")) for atom in mol.GetAtoms()]) # 获取电荷值
|
||||
coords = mol.GetConformer().GetPositions() # 获取原子坐标
|
||||
coulomb_matrix = np.zeros((max_atoms, max_atoms)) # 初始化库仑矩阵
|
||||
n = min(max_atoms, natoms)
|
||||
for i in range(n): # 遍历原子
|
||||
for j in range(i, n):
|
||||
if i == j:
|
||||
coulomb_matrix[i, j] = 0.5 * charges[i] ** 2
|
||||
if i != j:
|
||||
delta = np.linalg.norm(coords[i] - coords[j]) # 计算原子间距离
|
||||
if delta != 0:
|
||||
coulomb_matrix[i, j] = charges[i] * charges[j] / delta # 计算库仑矩阵的元素值
|
||||
coulomb_matrix[j, i] = coulomb_matrix[i, j]
|
||||
coulomb_matrix = np.where(np.isinf(coulomb_matrix), 0, coulomb_matrix) # 处理无穷大值
|
||||
coulomb_matrix = np.where(np.isnan(coulomb_matrix), 0, coulomb_matrix) # 处理NaN值
|
||||
return coulomb_matrix.reshape(max_atoms*max_atoms).tolist() # 将库仑矩阵转换为列表并返回
|
||||
|
||||
if __name__ == '__main__':
|
||||
# Load your dataset
|
||||
df = pd.read_csv('/mnt/c/project/qsar/data/A_85.csv', sep=';')
|
||||
df_with_MIC = df[df['Standard Type'] == 'MIC']
|
||||
|
||||
# Select relevant columns
|
||||
qsar_df = df_with_MIC[['Smiles', 'Standard Value']].copy()
|
||||
qsar_df.rename(columns={'Smiles': 'SMILES', 'Standard Value': 'TARGET'}, inplace=True)
|
||||
|
||||
# Calculate 3D-QSAR descriptors for each molecule
|
||||
qsar_df['3dqsar_mr'] = qsar_df['SMILES'].apply(calculate_3dqsar_repr)
|
||||
|
||||
# Remove rows where descriptor calculation failed
|
||||
qsar_df = qsar_df.dropna()
|
||||
|
||||
# Split the data into training and testing sets
|
||||
train_df, test_df = train_test_split(qsar_df, test_size=0.2, random_state=42)
|
||||
|
||||
# Convert the data to NumPy arrays
|
||||
train_x = np.array(train_df['3dqsar_mr'].tolist())
|
||||
train_y = np.array(train_df['TARGET'].tolist())
|
||||
test_x = np.array(test_df['3dqsar_mr'].tolist())
|
||||
test_y = np.array(test_df['TARGET'].tolist())
|
||||
|
||||
# Define regressors to use
|
||||
regressors = [
|
||||
("Linear Regression", LinearRegression()),
|
||||
("Stochastic Gradient Descent", SGDRegressor(random_state=42)),
|
||||
("K-Nearest Neighbors", KNeighborsRegressor()),
|
||||
("Decision Tree", DecisionTreeRegressor(random_state=42)),
|
||||
("Random Forest", RandomForestRegressor(random_state=42)),
|
||||
("XGBoost", XGBRegressor(eval_metric="rmse", random_state=42)),
|
||||
("Multi-layer Perceptron", MLPRegressor(hidden_layer_sizes=(128, 64, 32), activation='relu', solver='adam', max_iter=10000, random_state=42)),
|
||||
]
|
||||
|
||||
# Initialize results dictionary
|
||||
results = {}
|
||||
|
||||
# Train and evaluate each regressor
|
||||
for name, regressor in regressors:
|
||||
regressor.fit(train_x, train_y)
|
||||
pred_y = regressor.predict(test_x)
|
||||
mse = mean_squared_error(test_y, pred_y)
|
||||
r2 = r2_score(test_y, pred_y)
|
||||
results[f"3D-QSAR-{name}"] = {"MSE": mse, "R2": r2}
|
||||
print(f"[3D-QSAR][{name}]\tMSE:{mse:.4f}\tR2:{r2:.4f}")
|
||||
|
||||
# Save the trained model
|
||||
model_filename = f"3d_qsar_{name.replace(' ', '_').lower()}_model.pkl"
|
||||
joblib.dump(regressor, os.path.join(os.getcwd(), model_filename))
|
||||
print(f"Model saved to {model_filename}")
|
||||
|
||||
# Sort results by R2 score
|
||||
sorted_results = sorted(results.items(), key=lambda x: x[1]["R2"], reverse=True)
|
||||
|
||||
# Plot R2 Scores for Regressors
|
||||
plt.figure(figsize=(10, 6), dpi=300)
|
||||
plt.title("R2 Scores for 3D-QSAR Regressors")
|
||||
plt.barh([name for name, _ in sorted_results], [result['R2'] for _, result in sorted_results])
|
||||
plt.xlabel("R2 Score")
|
||||
plt.savefig('qsar_3D_r2_scores.png', dpi=300)
|
||||
118
MIC/qsar_3D_predict.py
Normal file
118
MIC/qsar_3D_predict.py
Normal file
@@ -0,0 +1,118 @@
|
||||
import joblib
|
||||
import numpy as np
|
||||
from rdkit import Chem
|
||||
from rdkit.Chem import AllChem
|
||||
from rdkit.Chem import rdPartialCharges
|
||||
from pathlib import Path
|
||||
from pprint import pprint
|
||||
|
||||
# Function to calculate 3D-QSAR descriptors using Coulomb Matrix
|
||||
def calculate_3dqsar_repr(SMILES, max_atoms=100, three_d=False):
|
||||
mol = Chem.MolFromSmiles(SMILES)
|
||||
mol = Chem.AddHs(mol)
|
||||
if three_d:
|
||||
AllChem.EmbedMolecule(mol, AllChem.ETKDG())
|
||||
else:
|
||||
AllChem.Compute2DCoords(mol)
|
||||
natoms = mol.GetNumAtoms()
|
||||
rdPartialCharges.ComputeGasteigerCharges(mol)
|
||||
charges = np.array([float(atom.GetProp("_GasteigerCharge")) for atom in mol.GetAtoms()])
|
||||
coords = mol.GetConformer().GetPositions()
|
||||
coulomb_matrix = np.zeros((max_atoms, max_atoms))
|
||||
n = min(max_atoms, natoms)
|
||||
for i in range(n):
|
||||
for j in range(i, n):
|
||||
if i == j:
|
||||
coulomb_matrix[i, j] = 0.5 * charges[i] ** 2
|
||||
if i != j:
|
||||
delta = np.linalg.norm(coords[i] - coords[j])
|
||||
if delta != 0:
|
||||
coulomb_matrix[i, j] = charges[i] * charges[j] / delta
|
||||
coulomb_matrix[j, i] = coulomb_matrix[i, j]
|
||||
coulomb_matrix = np.where(np.isinf(coulomb_matrix), 0, coulomb_matrix)
|
||||
coulomb_matrix = np.where(np.isnan(coulomb_matrix), 0, coulomb_matrix)
|
||||
return coulomb_matrix.reshape(max_atoms*max_atoms).tolist()
|
||||
|
||||
# # Load the SDF file and convert to SMILES
|
||||
# sdf_file = '/mnt/c/project/qsar/predict_data/chem1.sdf'
|
||||
# supplier = Chem.SDMolSupplier(sdf_file)
|
||||
# new_mol = [mol for mol in supplier][0] # Assuming only one molecule in SDF
|
||||
# smiles = Chem.MolToSmiles(new_mol)
|
||||
|
||||
# # Calculate the 3D-QSAR descriptors
|
||||
# descriptor = calculate_3dqsar_repr(smiles)
|
||||
# descriptor_array = np.array(descriptor).reshape(1, -1)
|
||||
|
||||
# # Load the saved model (use the model that performed best in training)
|
||||
# model_filename = "3d_qsar_random_forest_model.pkl"
|
||||
# model = joblib.load(model_filename)
|
||||
|
||||
# # Predict the MIC value
|
||||
# predicted_mic = model.predict(descriptor_array)
|
||||
# print(f"Predicted MIC value: {predicted_mic[0]}")
|
||||
|
||||
# Load the SDF file and convert to SMILES
|
||||
sdf_file_list = [i for i in Path('../predict_data').glob('*.sdf')]
|
||||
# sdf_file = '/mnt/c/project/qsar/predict_data/chem1.sdf'
|
||||
sdf_results = {}
|
||||
for sdf_file in sdf_file_list:
|
||||
supplier = Chem.SDMolSupplier(sdf_file)
|
||||
new_mol = [mol for mol in supplier][0] # Assuming only one molecule in SDF
|
||||
smiles = Chem.MolToSmiles(new_mol)
|
||||
|
||||
# Calculate the 3D-QSAR descriptors
|
||||
descriptor = calculate_3dqsar_repr(smiles)
|
||||
descriptor_array = np.array(descriptor).reshape(1, -1)
|
||||
|
||||
# Load the saved model (use the model that performed best in training)
|
||||
model_file_list = [i for i in Path().cwd().glob('3d_qsar_*.pkl')]
|
||||
|
||||
results = {}
|
||||
|
||||
for model_file in model_file_list:
|
||||
model = joblib.load(model_file)
|
||||
# Predict the MIC value
|
||||
predicted_mic = model.predict(descriptor_array)
|
||||
# print(f"Predicted MIC value: {predicted_mic[0]}")
|
||||
results[model_file.stem] = predicted_mic[0]
|
||||
|
||||
sdf_results[sdf_file.stem] = results
|
||||
|
||||
pprint(sdf_results)
|
||||
|
||||
import seaborn as sns
|
||||
import matplotlib.pyplot as plt
|
||||
import pandas as pd
|
||||
|
||||
# Filter out negative MIC values from sdf_results
|
||||
filtered_sdf_results = {}
|
||||
for sdf_name, model_results in sdf_results.items():
|
||||
filtered_results = {model_name: mic_value for model_name, mic_value in model_results.items() if mic_value >= 0}
|
||||
filtered_sdf_results[sdf_name] = filtered_results
|
||||
|
||||
pprint(filtered_sdf_results)
|
||||
|
||||
# Convert the filtered results to a DataFrame for easier plotting
|
||||
filtered_data = []
|
||||
for sdf_name, model_results in filtered_sdf_results.items():
|
||||
for model_name, mic_value in model_results.items():
|
||||
filtered_data.append({'SDF': sdf_name, 'Model': model_name, 'MIC': mic_value})
|
||||
|
||||
df = pd.DataFrame(filtered_data)
|
||||
|
||||
# Set up the matplotlib figure
|
||||
plt.figure(figsize=(12, 8))
|
||||
|
||||
# Create a seaborn barplot with the filtered data
|
||||
sns.barplot(x='SDF', y='MIC', hue='Model', data=df, palette='tab20')
|
||||
|
||||
# Customize the plot
|
||||
plt.title('Predicted MIC values by Model for Each SDF (Filtered)')
|
||||
plt.xlabel('SDF Files')
|
||||
plt.ylabel('Predicted MIC Values')
|
||||
plt.xticks(rotation=45)
|
||||
plt.legend(title='Model')
|
||||
|
||||
# Show the plot
|
||||
plt.tight_layout()
|
||||
plt.show()
|
||||
148
README.md
148
README.md
@@ -4,90 +4,80 @@
|
||||
|
||||
## Getting started
|
||||
|
||||
To make it easy for you to get started with GitLab, here's a list of recommended next steps.
|
||||
[chembl](https://www.ebi.ac.uk/chembl/)
|
||||
|
||||
Already a pro? Just edit this README.md and make it your own. Want to make it easy? [Use the template at the bottom](#editing-this-readme)!
|
||||
DOI https://doi.org/10.1016/j.ejmech.2022.114495
|
||||
|
||||
## Add your files
|
||||
Design, synthesis and activity against drug-resistant bacteria evaluation of C-20, C-23 modified 5-O-mycaminosyltylonolide derivatives
|
||||
|
||||
- [ ] [Create](https://docs.gitlab.com/ee/user/project/repository/web_editor.html#create-a-file) or [upload](https://docs.gitlab.com/ee/user/project/repository/web_editor.html#upload-a-file) files
|
||||
- [ ] [Add files using the command line](https://docs.gitlab.com/ee/gitlab-basics/add-file.html#add-a-file-using-the-command-line) or push an existing Git repository with the following command:
|
||||
A类似物：22个活性数据
|
||||
B类似物：7个活性数据
|
||||
C类似物：47个活性数据
|
||||
|
||||
```
|
||||
cd existing_repo
|
||||
git remote add origin http://home.jmsu.top/lingyuzeng/qsar.git
|
||||
git branch -M main
|
||||
git push -uf origin main
|
||||
检索条件：Structure2D_A1.mol 85% 以上相似度
|
||||
|
||||
检索结果：A_85.csv
|
||||
|
||||
|
||||
## env
|
||||
|
||||
[unimol install](https://unimol.readthedocs.io/en/latest/installation.html#install)
|
||||
|
||||
```shell
|
||||
python -m pip install --upgrade pip
|
||||
pip config set global.index-url https://mirrors.tuna.tsinghua.edu.cn/pypi/web/simple
|
||||
pip install unimol_tools
|
||||
pip install huggingface_hub
|
||||
```
|
||||
|
||||
## Integrate with your tools
|
||||
|
||||
- [ ] [Set up project integrations](http://home.jmsu.top/lingyuzeng/qsar/-/settings/integrations)
|
||||
## result
|
||||
|
||||
## Collaborate with your team
|
||||
|
||||
- [ ] [Invite team members and collaborators](https://docs.gitlab.com/ee/user/project/members/)
|
||||
- [ ] [Create a new merge request](https://docs.gitlab.com/ee/user/project/merge_requests/creating_merge_requests.html)
|
||||
- [ ] [Automatically close issues from merge requests](https://docs.gitlab.com/ee/user/project/issues/managing_issues.html#closing-issues-automatically)
|
||||
- [ ] [Enable merge request approvals](https://docs.gitlab.com/ee/user/project/merge_requests/approvals/)
|
||||
- [ ] [Set auto-merge](https://docs.gitlab.com/ee/user/project/merge_requests/merge_when_pipeline_succeeds.html)
|
||||
|
||||
## Test and Deploy
|
||||
|
||||
Use the built-in continuous integration in GitLab.
|
||||
|
||||
- [ ] [Get started with GitLab CI/CD](https://docs.gitlab.com/ee/ci/quick_start/index.html)
|
||||
- [ ] [Analyze your code for known vulnerabilities with Static Application Security Testing (SAST)](https://docs.gitlab.com/ee/user/application_security/sast/)
|
||||
- [ ] [Deploy to Kubernetes, Amazon EC2, or Amazon ECS using Auto Deploy](https://docs.gitlab.com/ee/topics/autodevops/requirements.html)
|
||||
- [ ] [Use pull-based deployments for improved Kubernetes management](https://docs.gitlab.com/ee/user/clusters/agent/)
|
||||
- [ ] [Set up protected environments](https://docs.gitlab.com/ee/ci/environments/protected_environments.html)
|
||||
|
||||
***
|
||||
|
||||
# Editing this README
|
||||
|
||||
When you're ready to make this README your own, just edit this file and use the handy template below (or feel free to structure it however you want - this is just a starting point!). Thanks to [makeareadme.com](https://www.makeareadme.com/) for this template.
|
||||
|
||||
## Suggestions for a good README
|
||||
|
||||
Every project is different, so consider which of these sections apply to yours. The sections used in the template are suggestions for most open source projects. Also keep in mind that while a README can be too long and detailed, too long is better than too short. If you think your README is too long, consider utilizing another form of documentation rather than cutting out information.
|
||||
|
||||
## Name
|
||||
Choose a self-explaining name for your project.
|
||||
|
||||
## Description
|
||||
Let people know what your project can do specifically. Provide context and add a link to any reference visitors might be unfamiliar with. A list of Features or a Background subsection can also be added here. If there are alternatives to your project, this is a good place to list differentiating factors.
|
||||
|
||||
## Badges
|
||||
On some READMEs, you may see small images that convey metadata, such as whether or not all the tests are passing for the project. You can use Shields to add some to your README. Many services also have instructions for adding a badge.
|
||||
|
||||
## Visuals
|
||||
Depending on what you are making, it can be a good idea to include screenshots or even a video (you'll frequently see GIFs rather than actual videos). Tools like ttygif can help, but check out Asciinema for a more sophisticated method.
|
||||
|
||||
## Installation
|
||||
Within a particular ecosystem, there may be a common way of installing things, such as using Yarn, NuGet, or Homebrew. However, consider the possibility that whoever is reading your README is a novice and would like more guidance. Listing specific steps helps remove ambiguity and gets people to using your project as quickly as possible. If it only runs in a specific context like a particular programming language version or operating system or has dependencies that have to be installed manually, also add a Requirements subsection.
|
||||
|
||||
## Usage
|
||||
Use examples liberally, and show the expected output if you can. It's helpful to have inline the smallest example of usage that you can demonstrate, while providing links to more sophisticated examples if they are too long to reasonably include in the README.
|
||||
|
||||
## Support
|
||||
Tell people where they can go to for help. It can be any combination of an issue tracker, a chat room, an email address, etc.
|
||||
|
||||
## Roadmap
|
||||
If you have ideas for releases in the future, it is a good idea to list them in the README.
|
||||
|
||||
## Contributing
|
||||
State if you are open to contributions and what your requirements are for accepting them.
|
||||
|
||||
For people who want to make changes to your project, it's helpful to have some documentation on how to get started. Perhaps there is a script that they should run or some environment variables that they need to set. Make these steps explicit. These instructions could also be useful to your future self.
|
||||
|
||||
You can also document commands to lint the code or run tests. These steps help to ensure high code quality and reduce the likelihood that the changes inadvertently break something. Having instructions for running tests is especially helpful if it requires external setup, such as starting a Selenium server for testing in a browser.
|
||||
|
||||
## Authors and acknowledgment
|
||||
Show your appreciation to those who have contributed to the project.
|
||||
|
||||
## License
|
||||
For open source projects, say how it is licensed.
|
||||
|
||||
## Project status
|
||||
If you have run out of energy or time for your project, put a note at the top of the README saying that development has slowed down or stopped completely. Someone may choose to fork your project or volunteer to step in as a maintainer or owner, allowing your project to keep going. You can also make an explicit request for maintainers.
|
||||
```shell
|
||||
(analyse) (base) root@DESK4090:/mnt/c/project/qsar/MIC# python qsar_1D.py
|
||||
[1D-QSAR][Linear Regression] MSE:32.3949 R2:0.6525
|
||||
Model saved to 1d_qsar_linear_regression_model.pkl
|
||||
[1D-QSAR][Stochastic Gradient Descent] MSE:230009980374197965960989638656.0000 R2:-2467672699617844819673481216.0000
|
||||
Model saved to 1d_qsar_stochastic_gradient_descent_model.pkl
|
||||
[1D-QSAR][K-Nearest Neighbors] MSE:30.2081 R2:0.6759
|
||||
Model saved to 1d_qsar_k-nearest_neighbors_model.pkl
|
||||
[1D-QSAR][Decision Tree] MSE:27.7150 R2:0.7027
|
||||
Model saved to 1d_qsar_decision_tree_model.pkl
|
||||
[1D-QSAR][Random Forest] MSE:26.5204 R2:0.7155
|
||||
Model saved to 1d_qsar_random_forest_model.pkl
|
||||
[1D-QSAR][XGBoost] MSE:27.7147 R2:0.7027
|
||||
Model saved to 1d_qsar_xgboost_model.pkl
|
||||
[1D-QSAR][Multi-layer Perceptron] MSE:143.3505 R2:-0.5379
|
||||
Model saved to 1d_qsar_multi-layer_perceptron_model.pkl
|
||||
---
|
||||
[2D-QSAR][Linear Regression] MSE:30.1093 R2:0.6770
|
||||
Model saved to 2d_qsar_linear_regression_model.pkl
|
||||
[2D-QSAR][Stochastic Gradient Descent] MSE:33.7336 R2:0.6381
|
||||
Model saved to 2d_qsar_stochastic_gradient_descent_model.pkl
|
||||
[2D-QSAR][K-Nearest Neighbors] MSE:48.8179 R2:0.4763
|
||||
Model saved to 2d_qsar_k-nearest_neighbors_model.pkl
|
||||
[2D-QSAR][Decision Tree] MSE:30.2360 R2:0.6756
|
||||
Model saved to 2d_qsar_decision_tree_model.pkl
|
||||
[2D-QSAR][Random Forest] MSE:28.7916 R2:0.6911
|
||||
Model saved to 2d_qsar_random_forest_model.pkl
|
||||
[2D-QSAR][XGBoost] MSE:30.2351 R2:0.6756
|
||||
Model saved to 2d_qsar_xgboost_model.pkl
|
||||
[2D-QSAR][Multi-layer Perceptron] MSE:30.1715 R2:0.6763
|
||||
Model saved to 2d_qsar_multi-layer_perceptron_model.pkl
|
||||
---
|
||||
[3D-QSAR][Stochastic Gradient Descent] MSE:64.5768 R2:0.3072
|
||||
Model saved to 3d_qsar_stochastic_gradient_descent_model.pkl
|
||||
[3D-QSAR][K-Nearest Neighbors] MSE:38.6921 R2:0.5849
|
||||
Model saved to 3d_qsar_k-nearest_neighbors_model.pkl
|
||||
[3D-QSAR][Decision Tree] MSE:30.2360 R2:0.6756
|
||||
Model saved to 3d_qsar_decision_tree_model.pkl
|
||||
[3D-QSAR][Random Forest] MSE:30.8310 R2:0.6692
|
||||
Model saved to 3d_qsar_random_forest_model.pkl
|
||||
[3D-QSAR][XGBoost] MSE:30.2362 R2:0.6756
|
||||
Model saved to 3d_qsar_xgboost_model.pkl
|
||||
[3D-QSAR][Multi-layer Perceptron] MSE:29.9844 R2:0.6783
|
||||
Model saved to 3d_qsar_multi-layer_perceptron_model.pkl
|
||||
---
|
||||
unimol qsar
|
||||
{'mse': 59.72037918598548, 'mae': 5.179289798987539, 'pearsonr': 0.638764928149331, 'spearmanr': 0.6006870492749102, 'r2': 0.35928715315601223}
|
||||
```
|
||||
127
Structure2D_A1.mol
Normal file
127
Structure2D_A1.mol
Normal file
@@ -0,0 +1,127 @@
|
||||
|
||||
InDraw 09252413382D 1 1.00000 0.00000 0 6.2.1
|
||||
|
||||
59 63 0 0 0 999 V2000
|
||||
18.2906 -14.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
19.1565 -13.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
18.2890 -15.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
19.1553 -15.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
17.4237 -15.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
20.0214 -15.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
19.1533 -16.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
20.8882 -15.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
20.0229 -14.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
20.8884 -13.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
20.8875 -16.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
21.7544 -15.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
19.1583 -12.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
18.2923 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
18.2929 -11.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
17.4258 -12.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
16.5599 -12.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
17.4251 -13.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
16.5606 -11.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
15.6936 -12.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
15.6927 -13.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
14.8264 -14.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
16.5583 -14.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
13.9608 -13.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
13.9614 -12.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
13.0943 -14.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
12.2286 -13.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
13.0957 -12.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
14.8278 -12.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
14.8286 -11.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
15.6950 -10.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
13.9630 -10.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
15.6959 -9.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
16.5622 -9.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
16.5631 -8.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
17.4278 -9.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
17.4271 -10.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
18.2944 -9.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
13.0964 -11.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
19.1590 -10.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
20.0247 -11.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
20.8910 -10.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
21.7563 -11.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
20.8917 -9.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
22.6228 -10.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
22.7284 -9.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
23.5356 -11.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
24.2064 -10.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
23.7063 -9.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
25.2010 -10.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
25.7885 -9.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
25.6057 -11.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
26.6012 -11.7747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
27.1887 -10.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
26.7837 -10.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28.1839 -11.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28.7714 -10.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28.3667 -9.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
27.3713 -9.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1 2 1 0 0 0
|
||||
1 3 1 0 0 0
|
||||
4 3 1 0 0 0
|
||||
3 5 1 0 0 0
|
||||
6 4 1 0 0 0
|
||||
7 4 1 0 0 0
|
||||
8 6 1 0 0 0
|
||||
6 9 1 0 0 0
|
||||
10 9 1 0 0 0
|
||||
9 2 1 0 0 0
|
||||
8 11 1 0 0 0
|
||||
8 12 1 0 0 0
|
||||
13 2 1 0 0 0
|
||||
13 14 1 0 0 0
|
||||
14 15 1 0 0 0
|
||||
14 16 1 0 0 0
|
||||
16 17 1 0 0 0
|
||||
16 18 1 0 0 0
|
||||
19 17 1 0 0 0
|
||||
17 20 1 0 0 0
|
||||
20 21 1 0 0 0
|
||||
22 21 1 0 0 0
|
||||
23 21 2 0 0 0
|
||||
22 24 1 0 0 0
|
||||
24 25 1 0 0 0
|
||||
24 26 1 0 0 0
|
||||
26 27 1 0 0 0
|
||||
25 28 1 0 0 0
|
||||
25 29 1 0 0 0
|
||||
29 30 2 0 0 0
|
||||
31 30 1 0 0 0
|
||||
30 32 1 0 0 0
|
||||
33 31 2 0 0 0
|
||||
34 33 1 0 0 0
|
||||
35 34 2 0 0 0
|
||||
36 34 1 0 0 0
|
||||
37 36 1 0 0 0
|
||||
36 38 1 0 0 0
|
||||
15 37 1 0 0 0
|
||||
39 28 1 0 0 0
|
||||
15 40 1 0 0 0
|
||||
40 41 1 0 0 0
|
||||
41 42 1 0 0 0
|
||||
42 43 1 0 0 0
|
||||
42 44 1 0 0 0
|
||||
43 45 1 0 0 0
|
||||
45 46 1 0 0 0
|
||||
47 45 2 0 0 0
|
||||
48 47 1 0 0 0
|
||||
49 48 1 0 0 0
|
||||
48 50 1 0 0 0
|
||||
50 51 1 0 0 0
|
||||
52 50 2 0 0 0
|
||||
53 52 1 0 0 0
|
||||
54 53 2 0 0 0
|
||||
55 54 1 0 0 0
|
||||
56 54 1 0 0 0
|
||||
57 56 2 0 0 0
|
||||
58 57 1 0 0 0
|
||||
59 58 2 0 0 0
|
||||
55 59 1 0 0 0
|
||||
51 55 2 0 0 0
|
||||
46 49 2 0 0 0
|
||||
M END
|
||||
807
analyse.ipynb
Normal file
807
analyse.ipynb
Normal file
@@ -0,0 +1,807 @@
|
||||
{
|
||||
"cells": [
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 1,
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": [
|
||||
"# install unimol https://unimol.readthedocs.io/en/latest/installation.html#install\n",
|
||||
"import pandas as pd\n",
|
||||
"df = pd.read_csv('/mnt/c/project/qsar/data/A_85.csv',sep=';')"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 2,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"data": {
|
||||
"text/html": [
|
||||
"<div>\n",
|
||||
"<style scoped>\n",
|
||||
" .dataframe tbody tr th:only-of-type {\n",
|
||||
" vertical-align: middle;\n",
|
||||
" }\n",
|
||||
"\n",
|
||||
" .dataframe tbody tr th {\n",
|
||||
" vertical-align: top;\n",
|
||||
" }\n",
|
||||
"\n",
|
||||
" .dataframe thead th {\n",
|
||||
" text-align: right;\n",
|
||||
" }\n",
|
||||
"</style>\n",
|
||||
"<table border=\"1\" class=\"dataframe\">\n",
|
||||
" <thead>\n",
|
||||
" <tr style=\"text-align: right;\">\n",
|
||||
" <th></th>\n",
|
||||
" <th>Molecule ChEMBL ID</th>\n",
|
||||
" <th>Molecule Name</th>\n",
|
||||
" <th>Molecule Max Phase</th>\n",
|
||||
" <th>Molecular Weight</th>\n",
|
||||
" <th>#RO5 Violations</th>\n",
|
||||
" <th>AlogP</th>\n",
|
||||
" <th>Compound Key</th>\n",
|
||||
" <th>Smiles</th>\n",
|
||||
" <th>Standard Type</th>\n",
|
||||
" <th>Standard Relation</th>\n",
|
||||
" <th>...</th>\n",
|
||||
" <th>Target Type</th>\n",
|
||||
" <th>Document ChEMBL ID</th>\n",
|
||||
" <th>Source ID</th>\n",
|
||||
" <th>Source Description</th>\n",
|
||||
" <th>Document Journal</th>\n",
|
||||
" <th>Document Year</th>\n",
|
||||
" <th>Cell ChEMBL ID</th>\n",
|
||||
" <th>Properties</th>\n",
|
||||
" <th>Action Type</th>\n",
|
||||
" <th>Standard Text Value</th>\n",
|
||||
" </tr>\n",
|
||||
" </thead>\n",
|
||||
" <tbody>\n",
|
||||
" <tr>\n",
|
||||
" <th>0</th>\n",
|
||||
" <td>CHEMBL5184894</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" <td>None</td>\n",
|
||||
" <td>916.22</td>\n",
|
||||
" <td>3</td>\n",
|
||||
" <td>5.74</td>\n",
|
||||
" <td>C-3</td>\n",
|
||||
" <td>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]...</td>\n",
|
||||
" <td>MIC</td>\n",
|
||||
" <td>'='</td>\n",
|
||||
" <td>...</td>\n",
|
||||
" <td>ORGANISM</td>\n",
|
||||
" <td>CHEMBL5126592</td>\n",
|
||||
" <td>1</td>\n",
|
||||
" <td>Scientific Literature</td>\n",
|
||||
" <td>Eur J Med Chem</td>\n",
|
||||
" <td>2022</td>\n",
|
||||
" <td>None</td>\n",
|
||||
" <td>Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" </tr>\n",
|
||||
" <tr>\n",
|
||||
" <th>1</th>\n",
|
||||
" <td>CHEMBL5198466</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" <td>None</td>\n",
|
||||
" <td>902.19</td>\n",
|
||||
" <td>3</td>\n",
|
||||
" <td>5.35</td>\n",
|
||||
" <td>C-2</td>\n",
|
||||
" <td>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]...</td>\n",
|
||||
" <td>MIC</td>\n",
|
||||
" <td>'='</td>\n",
|
||||
" <td>...</td>\n",
|
||||
" <td>ORGANISM</td>\n",
|
||||
" <td>CHEMBL5126592</td>\n",
|
||||
" <td>1</td>\n",
|
||||
" <td>Scientific Literature</td>\n",
|
||||
" <td>Eur J Med Chem</td>\n",
|
||||
" <td>2022</td>\n",
|
||||
" <td>None</td>\n",
|
||||
" <td>Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" </tr>\n",
|
||||
" <tr>\n",
|
||||
" <th>2</th>\n",
|
||||
" <td>CHEMBL5179714</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" <td>None</td>\n",
|
||||
" <td>976.02</td>\n",
|
||||
" <td>3</td>\n",
|
||||
" <td>5.80</td>\n",
|
||||
" <td>A-7</td>\n",
|
||||
" <td>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]...</td>\n",
|
||||
" <td>MIC</td>\n",
|
||||
" <td>'='</td>\n",
|
||||
" <td>...</td>\n",
|
||||
" <td>ORGANISM</td>\n",
|
||||
" <td>CHEMBL5126592</td>\n",
|
||||
" <td>1</td>\n",
|
||||
" <td>Scientific Literature</td>\n",
|
||||
" <td>Eur J Med Chem</td>\n",
|
||||
" <td>2022</td>\n",
|
||||
" <td>None</td>\n",
|
||||
" <td>Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" </tr>\n",
|
||||
" <tr>\n",
|
||||
" <th>3</th>\n",
|
||||
" <td>CHEMBL5190735</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" <td>None</td>\n",
|
||||
" <td>904.16</td>\n",
|
||||
" <td>2</td>\n",
|
||||
" <td>3.93</td>\n",
|
||||
" <td>C-4</td>\n",
|
||||
" <td>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]...</td>\n",
|
||||
" <td>MIC</td>\n",
|
||||
" <td>'='</td>\n",
|
||||
" <td>...</td>\n",
|
||||
" <td>ORGANISM</td>\n",
|
||||
" <td>CHEMBL5126592</td>\n",
|
||||
" <td>1</td>\n",
|
||||
" <td>Scientific Literature</td>\n",
|
||||
" <td>Eur J Med Chem</td>\n",
|
||||
" <td>2022</td>\n",
|
||||
" <td>None</td>\n",
|
||||
" <td>Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" </tr>\n",
|
||||
" <tr>\n",
|
||||
" <th>4</th>\n",
|
||||
" <td>CHEMBL5199514</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" <td>None</td>\n",
|
||||
" <td>897.13</td>\n",
|
||||
" <td>3</td>\n",
|
||||
" <td>5.03</td>\n",
|
||||
" <td>1-23(A-2)</td>\n",
|
||||
" <td>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]...</td>\n",
|
||||
" <td>MIC</td>\n",
|
||||
" <td>'='</td>\n",
|
||||
" <td>...</td>\n",
|
||||
" <td>ORGANISM</td>\n",
|
||||
" <td>CHEMBL5126592</td>\n",
|
||||
" <td>1</td>\n",
|
||||
" <td>Scientific Literature</td>\n",
|
||||
" <td>Eur J Med Chem</td>\n",
|
||||
" <td>2022</td>\n",
|
||||
" <td>None</td>\n",
|
||||
" <td>Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" <td>NaN</td>\n",
|
||||
" </tr>\n",
|
||||
" </tbody>\n",
|
||||
"</table>\n",
|
||||
"<p>5 rows × 47 columns</p>\n",
|
||||
"</div>"
|
||||
],
|
||||
"text/plain": [
|
||||
" Molecule ChEMBL ID Molecule Name Molecule Max Phase Molecular Weight \\\n",
|
||||
"0 CHEMBL5184894 NaN None 916.22 \n",
|
||||
"1 CHEMBL5198466 NaN None 902.19 \n",
|
||||
"2 CHEMBL5179714 NaN None 976.02 \n",
|
||||
"3 CHEMBL5190735 NaN None 904.16 \n",
|
||||
"4 CHEMBL5199514 NaN None 897.13 \n",
|
||||
"\n",
|
||||
" #RO5 Violations AlogP Compound Key \\\n",
|
||||
"0 3 5.74 C-3 \n",
|
||||
"1 3 5.35 C-2 \n",
|
||||
"2 3 5.80 A-7 \n",
|
||||
"3 2 3.93 C-4 \n",
|
||||
"4 3 5.03 1-23(A-2) \n",
|
||||
"\n",
|
||||
" Smiles Standard Type \\\n",
|
||||
"0 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... MIC \n",
|
||||
"1 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... MIC \n",
|
||||
"2 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... MIC \n",
|
||||
"3 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... MIC \n",
|
||||
"4 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... MIC \n",
|
||||
"\n",
|
||||
" Standard Relation ... Target Type Document ChEMBL ID Source ID \\\n",
|
||||
"0 '=' ... ORGANISM CHEMBL5126592 1 \n",
|
||||
"1 '=' ... ORGANISM CHEMBL5126592 1 \n",
|
||||
"2 '=' ... ORGANISM CHEMBL5126592 1 \n",
|
||||
"3 '=' ... ORGANISM CHEMBL5126592 1 \n",
|
||||
"4 '=' ... ORGANISM CHEMBL5126592 1 \n",
|
||||
"\n",
|
||||
" Source Description Document Journal Document Year Cell ChEMBL ID \\\n",
|
||||
"0 Scientific Literature Eur J Med Chem 2022 None \n",
|
||||
"1 Scientific Literature Eur J Med Chem 2022 None \n",
|
||||
"2 Scientific Literature Eur J Med Chem 2022 None \n",
|
||||
"3 Scientific Literature Eur J Med Chem 2022 None \n",
|
||||
"4 Scientific Literature Eur J Med Chem 2022 None \n",
|
||||
"\n",
|
||||
" Properties Action Type \\\n",
|
||||
"0 Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs NaN \n",
|
||||
"1 Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs NaN \n",
|
||||
"2 Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs NaN \n",
|
||||
"3 Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs NaN \n",
|
||||
"4 Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs NaN \n",
|
||||
"\n",
|
||||
" Standard Text Value \n",
|
||||
"0 NaN \n",
|
||||
"1 NaN \n",
|
||||
"2 NaN \n",
|
||||
"3 NaN \n",
|
||||
"4 NaN \n",
|
||||
"\n",
|
||||
"[5 rows x 47 columns]"
|
||||
]
|
||||
},
|
||||
"execution_count": 2,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"df.head()"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 3,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"data": {
|
||||
"text/plain": [
|
||||
"Index(['Molecule ChEMBL ID', 'Molecule Name', 'Molecule Max Phase',\n",
|
||||
" 'Molecular Weight', '#RO5 Violations', 'AlogP', 'Compound Key',\n",
|
||||
" 'Smiles', 'Standard Type', 'Standard Relation', 'Standard Value',\n",
|
||||
" 'Standard Units', 'pChEMBL Value', 'Data Validity Comment', 'Comment',\n",
|
||||
" 'Uo Units', 'Ligand Efficiency BEI', 'Ligand Efficiency LE',\n",
|
||||
" 'Ligand Efficiency LLE', 'Ligand Efficiency SEI', 'Potential Duplicate',\n",
|
||||
" 'Assay ChEMBL ID', 'Assay Description', 'Assay Type', 'BAO Format ID',\n",
|
||||
" 'BAO Label', 'Assay Organism', 'Assay Tissue ChEMBL ID',\n",
|
||||
" 'Assay Tissue Name', 'Assay Cell Type', 'Assay Subcellular Fraction',\n",
|
||||
" 'Assay Parameters', 'Assay Variant Accession', 'Assay Variant Mutation',\n",
|
||||
" 'Target ChEMBL ID', 'Target Name', 'Target Organism', 'Target Type',\n",
|
||||
" 'Document ChEMBL ID', 'Source ID', 'Source Description',\n",
|
||||
" 'Document Journal', 'Document Year', 'Cell ChEMBL ID', 'Properties',\n",
|
||||
" 'Action Type', 'Standard Text Value'],\n",
|
||||
" dtype='object')"
|
||||
]
|
||||
},
|
||||
"execution_count": 3,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"df.columns"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 4,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"data": {
|
||||
"text/plain": [
|
||||
"{'Activity', 'Inhibition', 'MBC', 'MIC', 'Ratio'}"
|
||||
]
|
||||
},
|
||||
"execution_count": 4,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"set(df['Standard Type'].to_list())"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 5,
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": [
|
||||
"# select MIC\n",
|
||||
"df_with_MIC = df[df['Standard Type'] == 'MIC']"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 6,
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": [
|
||||
"# 选择关键的活性和结构数据\n",
|
||||
"qsar_df = df_with_MIC[['Molecule ChEMBL ID', 'Smiles', 'Standard Value', 'Standard Units', \n",
|
||||
" 'AlogP', 'Molecular Weight', '#RO5 Violations', 'Ligand Efficiency LE',\n",
|
||||
" 'Target Name', 'Target ChEMBL ID']]\n",
|
||||
"\n",
|
||||
"# 如果需要，可以进一步处理或清洗数据\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 7,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"name": "stdout",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
" SMILES TARGET\n",
|
||||
"0 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... 0.5\n",
|
||||
"1 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... 0.5\n",
|
||||
"2 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... 32.0\n",
|
||||
"3 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... 16.0\n",
|
||||
"4 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... 4.0\n"
|
||||
]
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"import pandas as pd\n",
|
||||
"\n",
|
||||
"# Assuming qsar_df is your original DataFrame\n",
|
||||
"qsar_df_formatted = qsar_df[['Smiles', 'Standard Value']].copy()\n",
|
||||
"\n",
|
||||
"# Rename the 'Standard Value' column to 'TARGET'\n",
|
||||
"qsar_df_formatted.rename(columns={'Smiles': 'SMILES', 'Standard Value': 'TARGET'}, inplace=True)\n",
|
||||
"\n",
|
||||
"# Now qsar_df_formatted is ready for training\n",
|
||||
"print(qsar_df_formatted.head())\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 8,
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": [
|
||||
"qsar_df_formatted.to_csv('qsar_training_data.csv', index=False)\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "markdown",
|
||||
"metadata": {},
|
||||
"source": [
|
||||
"```shell\n",
|
||||
"sudo apt-get update\n",
|
||||
"sudo apt-get install --only-upgrade libstdc++6\n",
|
||||
"```\n",
|
||||
"https://unimol.readthedocs.io/en/latest/tutorial.html\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 9,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"name": "stdout",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"Training set size: 151 samples\n",
|
||||
"Test set size: 38 samples\n"
|
||||
]
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"import pandas as pd\n",
|
||||
"from sklearn.model_selection import train_test_split\n",
|
||||
"\n",
|
||||
"# Load the dataset\n",
|
||||
"qsar_df = pd.read_csv('qsar_training_data.csv')\n",
|
||||
"\n",
|
||||
"# Split the data: 90% for training, 10% for testing\n",
|
||||
"train_df, test_df = train_test_split(qsar_df, test_size=0.2, random_state=42)\n",
|
||||
"\n",
|
||||
"# Save the resulting datasets to CSV files\n",
|
||||
"train_df.to_csv('qsar_training_data.csv', index=False)\n",
|
||||
"test_df.to_csv('qsar_test_data.csv', index=False)\n",
|
||||
"\n",
|
||||
"# Output the size of the datasets to verify\n",
|
||||
"print(f\"Training set size: {train_df.shape[0]} samples\")\n",
|
||||
"print(f\"Test set size: {test_df.shape[0]} samples\")\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 10,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"2024-09-27 22:45:27 | unimol_tools/weights/weighthub.py | 17 | INFO | Uni-Mol Tools | Weights will be downloaded to default directory: /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights\n"
|
||||
]
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"from unimol_tools import MolTrain, MolPredict\n",
|
||||
"\n",
|
||||
"# Assuming you saved the DataFrame to 'qsar_training_data.csv'\n",
|
||||
"train_data = 'qsar_training_data.csv'\n",
|
||||
"\n",
|
||||
"# Train the model\n",
|
||||
"clf = MolTrain(task='regression', # or 'classification' based on your needs\n",
|
||||
" data_type='molecule', \n",
|
||||
" epochs=10, \n",
|
||||
" batch_size=16, \n",
|
||||
" metrics='mse', # Use 'mse' for regression\n",
|
||||
" save_path='./exp'\n",
|
||||
" )\n",
|
||||
"\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 11,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"2024-09-27 22:45:27 | unimol_tools/data/datareader.py | 188 | INFO | Uni-Mol Tools | Anomaly clean with 3 sigma threshold: 151 -> 151\n",
|
||||
"2024-09-27 22:45:28 | unimol_tools/data/conformer.py | 89 | INFO | Uni-Mol Tools | Start generating conformers...\n",
|
||||
"151it [00:11, 13.52it/s]\n",
|
||||
"2024-09-27 22:45:39 | unimol_tools/data/conformer.py | 93 | INFO | Uni-Mol Tools | Succeed to generate conformers for 100.00% of molecules.\n",
|
||||
"2024-09-27 22:45:39 | unimol_tools/data/conformer.py | 95 | INFO | Uni-Mol Tools | Succeed to generate 3d conformers for 69.54% of molecules.\n",
|
||||
"2024-09-27 22:45:39 | unimol_tools/train.py | 172 | INFO | Uni-Mol Tools | Output directory already exists: ./exp\n",
|
||||
"2024-09-27 22:45:39 | unimol_tools/train.py | 173 | INFO | Uni-Mol Tools | Warning: Overwrite output directory: ./exp\n",
|
||||
"2024-09-27 22:45:39 | unimol_tools/models/unimol.py | 124 | INFO | Uni-Mol Tools | Loading pretrained weights from /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stdout",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"WEIGHT_DIR /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights\n",
|
||||
"MODEL_CONFIG {'weight': {'protein': 'poc_pre_220816.pt', 'molecule_no_h': 'mol_pre_no_h_220816.pt', 'molecule_all_h': 'mol_pre_all_h_220816.pt', 'crystal': 'mp_all_h_230313.pt', 'oled': 'oled_pre_no_h_230101.pt'}, 'dict': {'protein': 'poc.dict.txt', 'molecule_no_h': 'mol.dict.txt', 'molecule_all_h': 'mol.dict.txt', 'crystal': 'mp.dict.txt', 'oled': 'oled.dict.txt'}}\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol.dict.txt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"2024-09-27 22:45:40 | unimol_tools/models/nnmodel.py | 142 | INFO | Uni-Mol Tools | start training Uni-Mol:unimolv1\n",
|
||||
"2024-09-27 22:45:44 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [1/10] train_loss: 1.3586, val_loss: 2.4455, val_mse: 280.7126, lr: 0.000093, 3.3s\n",
|
||||
"2024-09-27 22:45:45 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [2/10] train_loss: 1.0766, val_loss: 1.1453, val_mse: 131.8109, lr: 0.000082, 0.8s\n",
|
||||
"2024-09-27 22:45:47 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [3/10] train_loss: 0.9960, val_loss: 1.0161, val_mse: 116.7266, lr: 0.000072, 0.6s\n",
|
||||
"2024-09-27 22:45:48 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [4/10] train_loss: 1.0533, val_loss: 1.1678, val_mse: 133.8159, lr: 0.000062, 0.7s\n",
|
||||
"2024-09-27 22:45:49 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [5/10] train_loss: 0.8922, val_loss: 0.9024, val_mse: 103.2530, lr: 0.000051, 0.7s\n",
|
||||
"2024-09-27 22:45:51 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [6/10] train_loss: 0.8443, val_loss: 1.2440, val_mse: 142.2061, lr: 0.000041, 0.7s\n",
|
||||
"2024-09-27 22:45:51 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [7/10] train_loss: 0.9452, val_loss: 0.8510, val_mse: 97.0552, lr: 0.000031, 0.7s\n",
|
||||
"2024-09-27 22:45:53 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [8/10] train_loss: 0.9270, val_loss: 1.0135, val_mse: 115.5859, lr: 0.000021, 0.7s\n",
|
||||
"2024-09-27 22:45:53 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [9/10] train_loss: 0.8749, val_loss: 0.9838, val_mse: 112.1781, lr: 0.000010, 0.7s\n",
|
||||
"2024-09-27 22:45:54 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [10/10] train_loss: 0.9159, val_loss: 1.0383, val_mse: 118.4027, lr: 0.000000, 0.7s\n",
|
||||
"2024-09-27 22:45:55 | unimol_tools/tasks/trainer.py | 300 | INFO | Uni-Mol Tools | load model success!\n",
|
||||
"2024-09-27 22:45:55 | unimol_tools/models/nnmodel.py | 168 | INFO | Uni-Mol Tools | fold 0, result {'mse': 97.05515, 'mae': 7.331252, 'pearsonr': 0.5909511971112806, 'spearmanr': 0.5808793020991461, 'r2': 0.2890600562095642}\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stdout",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"WEIGHT_DIR /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights\n",
|
||||
"MODEL_CONFIG {'weight': {'protein': 'poc_pre_220816.pt', 'molecule_no_h': 'mol_pre_no_h_220816.pt', 'molecule_all_h': 'mol_pre_all_h_220816.pt', 'crystal': 'mp_all_h_230313.pt', 'oled': 'oled_pre_no_h_230101.pt'}, 'dict': {'protein': 'poc.dict.txt', 'molecule_no_h': 'mol.dict.txt', 'molecule_all_h': 'mol.dict.txt', 'crystal': 'mp.dict.txt', 'oled': 'oled.dict.txt'}}\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol.dict.txt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"2024-09-27 22:45:55 | unimol_tools/models/unimol.py | 124 | INFO | Uni-Mol Tools | Loading pretrained weights from /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n",
|
||||
"2024-09-27 22:45:56 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [1/10] train_loss: 1.3883, val_loss: 0.6170, val_mse: 73.4399, lr: 0.000093, 0.7s\n",
|
||||
"2024-09-27 22:45:58 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [2/10] train_loss: 1.3161, val_loss: 0.9960, val_mse: 114.1673, lr: 0.000082, 0.8s\n",
|
||||
"2024-09-27 22:45:58 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [3/10] train_loss: 1.1456, val_loss: 0.5966, val_mse: 70.8534, lr: 0.000072, 0.6s\n",
|
||||
"2024-09-27 22:46:00 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [4/10] train_loss: 1.1155, val_loss: 0.6260, val_mse: 74.4525, lr: 0.000062, 0.8s\n",
|
||||
"2024-09-27 22:46:01 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [5/10] train_loss: 0.9599, val_loss: 0.7855, val_mse: 90.7978, lr: 0.000051, 0.7s\n",
|
||||
"2024-09-27 22:46:01 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [6/10] train_loss: 1.0833, val_loss: 0.7717, val_mse: 89.3328, lr: 0.000041, 0.7s\n",
|
||||
"2024-09-27 22:46:02 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [7/10] train_loss: 1.0203, val_loss: 1.0910, val_mse: 124.0563, lr: 0.000031, 0.7s\n",
|
||||
"2024-09-27 22:46:03 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [8/10] train_loss: 0.9478, val_loss: 0.7585, val_mse: 89.1448, lr: 0.000021, 0.7s\n",
|
||||
"2024-09-27 22:46:03 | unimol_tools/utils/metrics.py | 234 | WARNING | Uni-Mol Tools | Early stopping at epoch: 8\n",
|
||||
"2024-09-27 22:46:03 | unimol_tools/tasks/trainer.py | 300 | INFO | Uni-Mol Tools | load model success!\n",
|
||||
"2024-09-27 22:46:04 | unimol_tools/models/nnmodel.py | 168 | INFO | Uni-Mol Tools | fold 1, result {'mse': 70.85342, 'mae': 5.747976, 'pearsonr': 0.20143281994387507, 'spearmanr': 0.2609365195530784, 'r2': 0.035624027252197266}\n",
|
||||
"2024-09-27 22:46:04 | unimol_tools/models/unimol.py | 124 | INFO | Uni-Mol Tools | Loading pretrained weights from /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stdout",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"WEIGHT_DIR /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights\n",
|
||||
"MODEL_CONFIG {'weight': {'protein': 'poc_pre_220816.pt', 'molecule_no_h': 'mol_pre_no_h_220816.pt', 'molecule_all_h': 'mol_pre_all_h_220816.pt', 'crystal': 'mp_all_h_230313.pt', 'oled': 'oled_pre_no_h_230101.pt'}, 'dict': {'protein': 'poc.dict.txt', 'molecule_no_h': 'mol.dict.txt', 'molecule_all_h': 'mol.dict.txt', 'crystal': 'mp.dict.txt', 'oled': 'oled.dict.txt'}}\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol.dict.txt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"2024-09-27 22:46:05 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [1/10] train_loss: 1.4606, val_loss: 3.3206, val_mse: 378.6044, lr: 0.000093, 0.7s\n",
|
||||
"2024-09-27 22:46:06 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [2/10] train_loss: 1.4898, val_loss: 0.9078, val_mse: 105.1634, lr: 0.000082, 0.6s\n",
|
||||
"2024-09-27 22:46:08 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [3/10] train_loss: 1.0155, val_loss: 1.0172, val_mse: 117.1504, lr: 0.000072, 0.7s\n",
|
||||
"2024-09-27 22:46:09 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [4/10] train_loss: 0.9078, val_loss: 1.0485, val_mse: 120.6293, lr: 0.000062, 0.7s\n",
|
||||
"2024-09-27 22:46:09 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [5/10] train_loss: 0.9419, val_loss: 1.0336, val_mse: 119.9488, lr: 0.000051, 0.6s\n",
|
||||
"2024-09-27 22:46:10 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [6/10] train_loss: 0.9781, val_loss: 0.9392, val_mse: 108.4770, lr: 0.000041, 0.6s\n",
|
||||
"2024-09-27 22:46:10 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [7/10] train_loss: 0.8445, val_loss: 0.8251, val_mse: 95.0762, lr: 0.000031, 0.7s\n",
|
||||
"2024-09-27 22:46:12 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [8/10] train_loss: 0.9550, val_loss: 0.8084, val_mse: 93.2420, lr: 0.000021, 0.6s\n",
|
||||
"2024-09-27 22:46:13 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [9/10] train_loss: 0.7777, val_loss: 0.8005, val_mse: 92.2463, lr: 0.000010, 0.7s\n",
|
||||
"2024-09-27 22:46:15 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [10/10] train_loss: 0.7272, val_loss: 0.8880, val_mse: 101.9108, lr: 0.000000, 0.7s\n",
|
||||
"2024-09-27 22:46:16 | unimol_tools/tasks/trainer.py | 300 | INFO | Uni-Mol Tools | load model success!\n",
|
||||
"2024-09-27 22:46:16 | unimol_tools/models/nnmodel.py | 168 | INFO | Uni-Mol Tools | fold 2, result {'mse': 92.246346, 'mae': 6.6947527, 'pearsonr': 0.2854272922850214, 'spearmanr': 0.3806770274531352, 'r2': 0.010852813720703125}\n",
|
||||
"2024-09-27 22:46:16 | unimol_tools/models/unimol.py | 124 | INFO | Uni-Mol Tools | Loading pretrained weights from /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stdout",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"WEIGHT_DIR /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights\n",
|
||||
"MODEL_CONFIG {'weight': {'protein': 'poc_pre_220816.pt', 'molecule_no_h': 'mol_pre_no_h_220816.pt', 'molecule_all_h': 'mol_pre_all_h_220816.pt', 'crystal': 'mp_all_h_230313.pt', 'oled': 'oled_pre_no_h_230101.pt'}, 'dict': {'protein': 'poc.dict.txt', 'molecule_no_h': 'mol.dict.txt', 'molecule_all_h': 'mol.dict.txt', 'crystal': 'mp.dict.txt', 'oled': 'oled.dict.txt'}}\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol.dict.txt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"2024-09-27 22:46:17 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [1/10] train_loss: 1.2635, val_loss: 1.7796, val_mse: 199.5377, lr: 0.000093, 0.6s\n",
|
||||
"2024-09-27 22:46:18 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [2/10] train_loss: 1.1977, val_loss: 0.8583, val_mse: 97.1572, lr: 0.000082, 0.6s\n",
|
||||
"2024-09-27 22:46:19 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [3/10] train_loss: 1.1185, val_loss: 0.8756, val_mse: 100.4343, lr: 0.000072, 0.7s\n",
|
||||
"2024-09-27 22:46:20 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [4/10] train_loss: 0.9613, val_loss: 0.9776, val_mse: 109.5843, lr: 0.000062, 0.7s\n",
|
||||
"2024-09-27 22:46:21 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [5/10] train_loss: 1.1364, val_loss: 0.7891, val_mse: 90.3483, lr: 0.000051, 0.7s\n",
|
||||
"2024-09-27 22:46:22 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [6/10] train_loss: 0.9706, val_loss: 0.8194, val_mse: 92.2830, lr: 0.000041, 0.7s\n",
|
||||
"2024-09-27 22:46:23 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [7/10] train_loss: 0.9130, val_loss: 0.6754, val_mse: 75.7993, lr: 0.000031, 0.6s\n",
|
||||
"2024-09-27 22:46:24 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [8/10] train_loss: 0.9331, val_loss: 0.6883, val_mse: 77.6490, lr: 0.000021, 0.6s\n",
|
||||
"2024-09-27 22:46:25 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [9/10] train_loss: 0.8835, val_loss: 0.6737, val_mse: 75.2476, lr: 0.000010, 0.7s\n",
|
||||
"2024-09-27 22:46:26 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [10/10] train_loss: 0.8302, val_loss: 0.6861, val_mse: 76.5509, lr: 0.000000, 0.6s\n",
|
||||
"2024-09-27 22:46:27 | unimol_tools/tasks/trainer.py | 300 | INFO | Uni-Mol Tools | load model success!\n",
|
||||
"2024-09-27 22:46:27 | unimol_tools/models/nnmodel.py | 168 | INFO | Uni-Mol Tools | fold 3, result {'mse': 75.2476, 'mae': 6.477419, 'pearsonr': 0.525078779024625, 'spearmanr': 0.41594596740381523, 'r2': 0.2580321431159973}\n",
|
||||
"2024-09-27 22:46:27 | unimol_tools/models/unimol.py | 124 | INFO | Uni-Mol Tools | Loading pretrained weights from /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stdout",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"WEIGHT_DIR /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights\n",
|
||||
"MODEL_CONFIG {'weight': {'protein': 'poc_pre_220816.pt', 'molecule_no_h': 'mol_pre_no_h_220816.pt', 'molecule_all_h': 'mol_pre_all_h_220816.pt', 'crystal': 'mp_all_h_230313.pt', 'oled': 'oled_pre_no_h_230101.pt'}, 'dict': {'protein': 'poc.dict.txt', 'molecule_no_h': 'mol.dict.txt', 'molecule_all_h': 'mol.dict.txt', 'crystal': 'mp.dict.txt', 'oled': 'oled.dict.txt'}}\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol.dict.txt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"2024-09-27 22:46:28 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [1/10] train_loss: 1.2777, val_loss: 1.9819, val_mse: 227.5000, lr: 0.000093, 0.7s\n",
|
||||
"2024-09-27 22:46:30 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [2/10] train_loss: 1.4327, val_loss: 3.0447, val_mse: 346.6302, lr: 0.000082, 0.7s\n",
|
||||
"2024-09-27 22:46:30 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [3/10] train_loss: 1.2044, val_loss: 1.2728, val_mse: 145.1859, lr: 0.000072, 0.6s\n",
|
||||
"2024-09-27 22:46:32 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [4/10] train_loss: 0.9925, val_loss: 1.7034, val_mse: 194.0388, lr: 0.000062, 0.6s\n",
|
||||
"2024-09-27 22:46:32 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [5/10] train_loss: 0.8893, val_loss: 1.0293, val_mse: 117.8387, lr: 0.000051, 0.7s\n",
|
||||
"2024-09-27 22:46:34 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [6/10] train_loss: 0.9734, val_loss: 1.1283, val_mse: 129.1722, lr: 0.000041, 0.6s\n",
|
||||
"2024-09-27 22:46:35 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [7/10] train_loss: 0.9078, val_loss: 1.1153, val_mse: 127.7389, lr: 0.000031, 0.7s\n",
|
||||
"2024-09-27 22:46:35 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [8/10] train_loss: 1.0021, val_loss: 0.8698, val_mse: 99.5525, lr: 0.000021, 0.7s\n",
|
||||
"2024-09-27 22:46:37 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [9/10] train_loss: 0.8148, val_loss: 1.0937, val_mse: 125.1105, lr: 0.000010, 0.7s\n",
|
||||
"2024-09-27 22:46:37 | unimol_tools/tasks/trainer.py | 210 | INFO | Uni-Mol Tools | Epoch [10/10] train_loss: 0.9359, val_loss: 1.1535, val_mse: 131.9864, lr: 0.000000, 0.7s\n",
|
||||
"2024-09-27 22:46:38 | unimol_tools/tasks/trainer.py | 300 | INFO | Uni-Mol Tools | load model success!\n",
|
||||
"2024-09-27 22:46:38 | unimol_tools/models/nnmodel.py | 168 | INFO | Uni-Mol Tools | fold 4, result {'mse': 99.55246, 'mae': 7.1317773, 'pearsonr': 0.6565703302621841, 'spearmanr': 0.7090074325220541, 'r2': 0.328890860080719}\n",
|
||||
"2024-09-27 22:46:38 | unimol_tools/models/nnmodel.py | 183 | INFO | Uni-Mol Tools | Uni-Mol metrics score: \n",
|
||||
"{'mse': 87.05764177737245, 'mae': 6.680970421546713, 'pearsonr': 0.4982811863609151, 'spearmanr': 0.49812542784550135, 'r2': 0.23865339883639336}\n",
|
||||
"2024-09-27 22:46:38 | unimol_tools/models/nnmodel.py | 184 | INFO | Uni-Mol Tools | Uni-Mol & Metric result saved!\n"
|
||||
]
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"pred = clf.fit(data=train_data)\n",
|
||||
"\n",
|
||||
"## download mol.dict.txt\n",
|
||||
"## python script :/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 12,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"2024-09-27 22:46:39 | unimol_tools/data/conformer.py | 89 | INFO | Uni-Mol Tools | Start generating conformers...\n",
|
||||
"38it [00:05, 6.67it/s]\n",
|
||||
"2024-09-27 22:46:44 | unimol_tools/data/conformer.py | 93 | INFO | Uni-Mol Tools | Succeed to generate conformers for 100.00% of molecules.\n",
|
||||
"2024-09-27 22:46:44 | unimol_tools/data/conformer.py | 95 | INFO | Uni-Mol Tools | Succeed to generate 3d conformers for 73.68% of molecules.\n",
|
||||
"2024-09-27 22:46:45 | unimol_tools/models/unimol.py | 124 | INFO | Uni-Mol Tools | Loading pretrained weights from /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stdout",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"WEIGHT_DIR /opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights\n",
|
||||
"MODEL_CONFIG {'weight': {'protein': 'poc_pre_220816.pt', 'molecule_no_h': 'mol_pre_no_h_220816.pt', 'molecule_all_h': 'mol_pre_all_h_220816.pt', 'crystal': 'mp_all_h_230313.pt', 'oled': 'oled_pre_no_h_230101.pt'}, 'dict': {'protein': 'poc.dict.txt', 'molecule_no_h': 'mol.dict.txt', 'molecule_all_h': 'mol.dict.txt', 'crystal': 'mp.dict.txt', 'oled': 'oled.dict.txt'}}\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n",
|
||||
"/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights/mol.dict.txt\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"2024-09-27 22:46:45 | unimol_tools/models/nnmodel.py | 206 | INFO | Uni-Mol Tools | start predict NNModel:unimolv1\n",
|
||||
"2024-09-27 22:46:47 | unimol_tools/tasks/trainer.py | 300 | INFO | Uni-Mol Tools | load model success!\n",
|
||||
"2024-09-27 22:46:48 | unimol_tools/tasks/trainer.py | 300 | INFO | Uni-Mol Tools | load model success!\n",
|
||||
"2024-09-27 22:46:50 | unimol_tools/tasks/trainer.py | 300 | INFO | Uni-Mol Tools | load model success!\n",
|
||||
"2024-09-27 22:46:51 | unimol_tools/tasks/trainer.py | 300 | INFO | Uni-Mol Tools | load model success!\n",
|
||||
"2024-09-27 22:46:53 | unimol_tools/tasks/trainer.py | 300 | INFO | Uni-Mol Tools | load model success!\n",
|
||||
"2024-09-27 22:46:53 | unimol_tools/predict.py | 92 | INFO | Uni-Mol Tools | final predict metrics score: \n",
|
||||
"{'mse': 59.72037918598548, 'mae': 5.179289798987539, 'pearsonr': 0.638764928149331, 'spearmanr': 0.6006870492749102, 'r2': 0.35928715315601223}\n"
|
||||
]
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"# Making predictions\n",
|
||||
"test_data = 'qsar_test_data.csv' # Replace with your actual test data file\n",
|
||||
"clf = MolPredict(load_model='./exp')\n",
|
||||
"res = clf.predict(data=test_data)"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 13,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"data": {
|
||||
"text/html": [
|
||||
"<div>\n",
|
||||
"<style scoped>\n",
|
||||
" .dataframe tbody tr th:only-of-type {\n",
|
||||
" vertical-align: middle;\n",
|
||||
" }\n",
|
||||
"\n",
|
||||
" .dataframe tbody tr th {\n",
|
||||
" vertical-align: top;\n",
|
||||
" }\n",
|
||||
"\n",
|
||||
" .dataframe thead th {\n",
|
||||
" text-align: right;\n",
|
||||
" }\n",
|
||||
"</style>\n",
|
||||
"<table border=\"1\" class=\"dataframe\">\n",
|
||||
" <thead>\n",
|
||||
" <tr style=\"text-align: right;\">\n",
|
||||
" <th></th>\n",
|
||||
" <th>SMILES</th>\n",
|
||||
" <th>TARGET</th>\n",
|
||||
" </tr>\n",
|
||||
" </thead>\n",
|
||||
" <tbody>\n",
|
||||
" <tr>\n",
|
||||
" <th>0</th>\n",
|
||||
" <td>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]...</td>\n",
|
||||
" <td>0.5</td>\n",
|
||||
" </tr>\n",
|
||||
" <tr>\n",
|
||||
" <th>1</th>\n",
|
||||
" <td>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]...</td>\n",
|
||||
" <td>0.5</td>\n",
|
||||
" </tr>\n",
|
||||
" <tr>\n",
|
||||
" <th>2</th>\n",
|
||||
" <td>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]...</td>\n",
|
||||
" <td>32.0</td>\n",
|
||||
" </tr>\n",
|
||||
" <tr>\n",
|
||||
" <th>3</th>\n",
|
||||
" <td>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]...</td>\n",
|
||||
" <td>16.0</td>\n",
|
||||
" </tr>\n",
|
||||
" <tr>\n",
|
||||
" <th>4</th>\n",
|
||||
" <td>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]...</td>\n",
|
||||
" <td>4.0</td>\n",
|
||||
" </tr>\n",
|
||||
" </tbody>\n",
|
||||
"</table>\n",
|
||||
"</div>"
|
||||
],
|
||||
"text/plain": [
|
||||
" SMILES TARGET\n",
|
||||
"0 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... 0.5\n",
|
||||
"1 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... 0.5\n",
|
||||
"2 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... 32.0\n",
|
||||
"3 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... 16.0\n",
|
||||
"4 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]... 4.0"
|
||||
]
|
||||
},
|
||||
"execution_count": 13,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"qsar_df.head()"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 10,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"data": {
|
||||
"text/plain": [
|
||||
"189"
|
||||
]
|
||||
},
|
||||
"execution_count": 10,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"len(qsar_df)"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": null,
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": []
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": null,
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": []
|
||||
},
|
||||
{
|
||||
"cell_type": "markdown",
|
||||
"metadata": {},
|
||||
"source": [
|
||||
"# QSAR https://bohrium.dp.tech/notebooks/1032"
|
||||
]
|
||||
}
|
||||
],
|
||||
"metadata": {
|
||||
"kernelspec": {
|
||||
"display_name": "analyse",
|
||||
"language": "python",
|
||||
"name": "python3"
|
||||
},
|
||||
"language_info": {
|
||||
"codemirror_mode": {
|
||||
"name": "ipython",
|
||||
"version": 3
|
||||
},
|
||||
"file_extension": ".py",
|
||||
"mimetype": "text/x-python",
|
||||
"name": "python",
|
||||
"nbconvert_exporter": "python",
|
||||
"pygments_lexer": "ipython3",
|
||||
"version": "3.11.8"
|
||||
}
|
||||
},
|
||||
"nbformat": 4,
|
||||
"nbformat_minor": 2
|
||||
}
|
||||
258
data/A_85.csv
Normal file
258
data/A_85.csv
Normal file
@@ -0,0 +1,258 @@
|
||||
"Molecule ChEMBL ID";"Molecule Name";"Molecule Max Phase";"Molecular Weight";"#RO5 Violations";"AlogP";"Compound Key";"Smiles";"Standard Type";"Standard Relation";"Standard Value";"Standard Units";"pChEMBL Value";"Data Validity Comment";"Comment";"Uo Units";"Ligand Efficiency BEI";"Ligand Efficiency LE";"Ligand Efficiency LLE";"Ligand Efficiency SEI";"Potential Duplicate";"Assay ChEMBL ID";"Assay Description";"Assay Type";"BAO Format ID";"BAO Label";"Assay Organism";"Assay Tissue ChEMBL ID";"Assay Tissue Name";"Assay Cell Type";"Assay Subcellular Fraction";"Assay Parameters";"Assay Variant Accession";"Assay Variant Mutation";"Target ChEMBL ID";"Target Name";"Target Organism";"Target Type";"Document ChEMBL ID";"Source ID";"Source Description";"Document Journal";"Document Year";"Cell ChEMBL ID";"Properties";"Action Type";"Standard Text Value"
|
||||
"CHEMBL5184894";"";"None";"916.22";"3";"5.74";"C-3";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129405";"Antibacterial activity against Streptococcus dysgalactiae incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Streptococcus dysgalactiae";"None";"None";"None";"None";"";"";"";"CHEMBL1075341";"Streptococcus dysgalactiae";"Streptococcus dysgalactiae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129417";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 7.6 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5179714";"";"None";"976.02";"3";"5.80";"A-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(Br)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5190735";"";"None";"904.16";"2";"3.93";"C-4";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199514";"";"None";"897.13";"3";"5.03";"1-23(A-2)";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129408";"Antibacterial activity against Pseudomonas aeruginosa LTP-3 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Pseudomonas aeruginosa";"None";"None";"None";"None";"";"";"";"CHEMBL348";"Pseudomonas aeruginosa";"Pseudomonas aeruginosa";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129424";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 6.8 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129426";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 7.2 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5191683";"";"None";"916.22";"3";"5.45";"C-5";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CC(C)CC(C)C1";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206160";"";"None";"821.03";"2";"3.46";"1-22(A-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129407";"Antibacterial activity against Escherichia coli incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5189248";"";"None";"848.10";"2";"4.03";"1-25(C-6)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129399";"Antibacterial activity against Staphylococcus aureus incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5204817";"";"None";"899.10";"2";"3.82";"A-22";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cncnc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5188035";"";"None";"925.18";"3";"5.60";"A-14";"CCc1ccc(CN(CC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)Cc2cn(-c3cnc4ccccc4c3)nn2)cc1";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5191707";"";"None";"904.21";"3";"5.59";"C-8";"CCCN(CCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5196619";"";"None";"898.11";"2";"4.43";"A-15";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccncc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199514";"";"None";"897.13";"3";"5.03";"1-23(A-2)";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5191707";"";"None";"904.21";"3";"5.59";"C-8";"CCCN(CCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5189248";"";"None";"848.10";"2";"4.03";"1-25(C-6)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129407";"Antibacterial activity against Escherichia coli incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"449.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129457";"Genotoxicity in Salmonella typhimurium TA102 assessed as number of revertants at 1x10^-3 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 465.33 +/- 18.04 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"456.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129458";"Genotoxicity in Salmonella typhimurium TA102 assessed as number of revertants at 2x10^-4 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 465.33 +/- 18.04 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129390";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs using 10^5 CFU/ml bacterial inoculum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5184894";"";"None";"916.22";"3";"5.74";"C-3";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5204486";"";"None";"903.16";"3";"5.10";"A-18";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2cccs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5202876";"";"None";"876.15";"2";"4.81";"C-11";"CCCN(C)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"";"";"";"";"";"Non-Toxic";"";"";"";"";"";"0";"CHEMBL5129370";"Toxicity in Kunming mouse infected with Staphylococcus aureus ATCC 25923 assessed as normal alveolar size and morphology at 20 to 40 mg/kg, iv measured after 1 hr by hematoxylin and eosin staining based microscopic analysis";"T";"BAO_0000218";"organism-based format";"Mus musculus";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Dose_Lower = 20.0 mg/kg | Dose_Upper = 40.0 mg/kg | Route: IV | TIME = 1.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129385";"Antibacterial activity against Staphylococcus aureus ATCC 29213 incubated for 16 to 20 hrs using 10^4 CFU/ml bacterial inoculum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"223.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129443";"Genotoxicity in Salmonella typhimurium TA100 assessed as number of revertants at 2x10^-4 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 221.67 +/- 15.57 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5195351";"";"None";"965.12";"3";"6.05";"A-6";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5208094";"";"None";"930.93";"2";"4.91";"B-1";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5184894";"";"None";"916.22";"3";"5.74";"C-3";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5180308";"";"None";"876.15";"2";"4.81";"C-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129406";"Antibacterial activity against Staphylococcus chromogenes incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus chromogenes";"None";"None";"None";"None";"";"";"";"CHEMBL5209647";"Staphylococcus chromogenes";"Staphylococcus chromogenes";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129423";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 6.6 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129438";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 8.6 incubated for 16 to 20 hrs in absence of foetal bovine serum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"162.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129449";"Genotoxicity in Salmonella typhimurium TA100 assessed as number of revertants at 4x10^-5 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 204.33 +/- 8.14 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"449.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129453";"Genotoxicity in Salmonella typhimurium TA102 assessed as number of revertants at 2x10^-4 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 386.67 +/- 23.44 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"6.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129464";"Genotoxicity in Salmonella typhimurium TA1535 assessed as number of revertants at 4x10^-5 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 14.33 +/- 0.58 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"11.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129466";"Genotoxicity in Salmonella typhimurium TA1535 assessed as number of revertants at 1x10^-3 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 15.33 +/- 2.52 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"15.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129476";"Genotoxicity in Salmonella typhimurium TA1537 assessed as number of revertants at 1x10^-3 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 20 +/- 5 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129399";"Antibacterial activity against Staphylococcus aureus incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129408";"Antibacterial activity against Pseudomonas aeruginosa LTP-3 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Pseudomonas aeruginosa";"None";"None";"None";"None";"";"";"";"CHEMBL348";"Pseudomonas aeruginosa";"Pseudomonas aeruginosa";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206160";"";"None";"821.03";"2";"3.46";"1-22(A-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5204817";"";"None";"899.10";"2";"3.82";"A-22";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cncnc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5209459";"";"None";"932.26";"3";"6.37";"C-9";"CCCCN(CCCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5176998";"";"None";"911.15";"3";"5.34";"A-13";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129428";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 7.6 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5169799";"";"None";"888.16";"2";"4.96";"1-24(C-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199384";"";"None";"887.09";"2";"4.63";"A-4";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129392";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 7 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5190735";"";"None";"904.16";"2";"3.93";"C-4";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5180308";"";"None";"876.15";"2";"4.81";"C-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129399";"Antibacterial activity against Staphylococcus aureus incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"449.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129461";"Genotoxicity in Salmonella typhimurium TA102 assessed as number of revertants at 1.6x10^-6 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 465.33 +/- 18.04 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"12.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129467";"Genotoxicity in Salmonella typhimurium TA1535 assessed as number of revertants at 2x10^-4 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 15.33 +/- 2.52 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5172132";"";"None";"917.11";"2";"4.12";"A-17";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccc(CO)o2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5172132";"";"None";"917.11";"2";"4.12";"A-17";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccc(CO)o2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5189248";"";"None";"848.10";"2";"4.03";"1-25(C-6)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129404";"Antibacterial activity against Enterococcus faecium incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Enterococcus faecium";"None";"None";"None";"None";"";"";"";"CHEMBL357";"Enterococcus faecium";"Enterococcus faecium";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5169799";"";"None";"888.16";"2";"4.96";"1-24(C-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129406";"Antibacterial activity against Staphylococcus chromogenes incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus chromogenes";"None";"None";"None";"None";"";"";"";"CHEMBL5209647";"Staphylococcus chromogenes";"Staphylococcus chromogenes";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199514";"";"None";"897.13";"3";"5.03";"1-23(A-2)";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5191707";"";"None";"904.21";"3";"5.59";"C-8";"CCCN(CCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5196619";"";"None";"898.11";"2";"4.43";"A-15";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccncc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5177785";"";"None";"876.15";"2";"4.81";"C-12";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C(C)C";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"62.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129366";"Genotoxicity in Salmonella typhimurium TA98 assessed as number of revertants at 4x10^-5 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 57.33 +/- 3.06 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"";"";"";"";"";"Non-Toxic";"";"";"";"";"";"0";"CHEMBL5129375";"Toxicity in Kunming mouse infected with Staphylococcus aureus ATCC 25923 assessed as appearance of pink and spongy lungs at 20 to 40 mg/kg, iv measured after 1 hr by hematoxylin and eosin staining based microscopic analysis";"T";"BAO_0000218";"organism-based format";"Mus musculus";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Dose_Lower = 20.0 mg/kg | Dose_Upper = 40.0 mg/kg | Route: IV | TIME = 1.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Inhibition";"'='";"32.12";"%";"";"";"";"UO_0000187";"";"";"";"";"0";"CHEMBL5129379";"Inhibition of protein synthesis in Escherichia coli ATCC 25922 assessed as reduction in protein content at 4 mg/ml measured upto 12 hrs by microporous enzyme labeling method relative to control";"F";"BAO_0000019";"assay format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL612545";"Unchecked";"";"UNCHECKED";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Dose = 4.0 mg/ml | TIME <= 12.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"";"";"";"";"";"Active";"";"";"";"";"";"0";"CHEMBL5129381";"Induction of drug resistance in Escherichia coli ATCC 25922 assessed as increase in MIC measured after 30 passages by broth microdilution method";"F";"BAO_0000019";"assay format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL612545";"Unchecked";"";"UNCHECKED";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"";"";""
|
||||
"CHEMBL5208094";"";"None";"930.93";"2";"4.91";"B-1";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5172132";"";"None";"917.11";"2";"4.12";"A-17";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccc(CO)o2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"40.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129362";"Genotoxicity in Salmonella typhimurium TA98 assessed as number of revertants at 1x10^-3 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 43.67+/- 7.1 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129420";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 8.2 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5179450";"";"None";"862.13";"2";"4.42";"C-10";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)CC";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"418.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129452";"Genotoxicity in Salmonella typhimurium TA102 assessed as number of revertants at 1x10^-3 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 386.67 +/- 23.44 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129406";"Antibacterial activity against Staphylococcus chromogenes incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus chromogenes";"None";"None";"None";"None";"";"";"";"CHEMBL5209647";"Staphylococcus chromogenes";"Staphylococcus chromogenes";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5190735";"";"None";"904.16";"2";"3.93";"C-4";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129412";"Antibacterial activity against Staphylococcus aureus ATCC 29213 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5191683";"";"None";"916.22";"3";"5.45";"C-5";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CC(C)CC(C)C1";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5172132";"";"None";"917.11";"2";"4.12";"A-17";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccc(CO)o2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5204817";"";"None";"899.10";"2";"3.82";"A-22";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cncnc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5180308";"";"None";"876.15";"2";"4.81";"C-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5209459";"";"None";"932.26";"3";"6.37";"C-9";"CCCCN(CCCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5177785";"";"None";"876.15";"2";"4.81";"C-12";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C(C)C";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5174513";"";"None";"904.14";"2";"4.49";"A-21";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2cncs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5179450";"";"None";"862.13";"2";"4.42";"C-10";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)CC";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5184894";"";"None";"916.22";"3";"5.74";"C-3";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129407";"Antibacterial activity against Escherichia coli incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5180308";"";"None";"876.15";"2";"4.81";"C-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129408";"Antibacterial activity against Pseudomonas aeruginosa LTP-3 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Pseudomonas aeruginosa";"None";"None";"None";"None";"";"";"";"CHEMBL348";"Pseudomonas aeruginosa";"Pseudomonas aeruginosa";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129440";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 8.6 incubated for 16 to 20 hrs in presence of 10% foetal bovine serum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"425.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129455";"Genotoxicity in Salmonella typhimurium TA102 assessed as number of revertants at 8x10^-6 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 386.67 +/- 23.44 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129382";"Antibacterial activity against Staphylococcus aureus ATCC 29213 incubated for 16 to 20 hrs using 10^7 CFU/ml bacterial inoculum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5169799";"";"None";"888.16";"2";"4.96";"1-24(C-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5209459";"";"None";"932.26";"3";"6.37";"C-9";"CCCCN(CCCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5179450";"";"None";"862.13";"2";"4.42";"C-10";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)CC";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206487";"";"None";"940.20";"3";"5.10";"A-5";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5176998";"";"None";"911.15";"3";"5.34";"A-13";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5189248";"";"None";"848.10";"2";"4.03";"1-25(C-6)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"15.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129480";"Genotoxicity in Salmonella typhimurium TA1537 assessed as number of revertants at 1.6x10^-6 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 20 +/- 5 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5189248";"";"None";"848.10";"2";"4.03";"1-25(C-6)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129406";"Antibacterial activity against Staphylococcus chromogenes incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus chromogenes";"None";"None";"None";"None";"";"";"";"CHEMBL5209647";"Staphylococcus chromogenes";"Staphylococcus chromogenes";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5169799";"";"None";"888.16";"2";"4.96";"1-24(C-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129408";"Antibacterial activity against Pseudomonas aeruginosa LTP-3 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Pseudomonas aeruginosa";"None";"None";"None";"None";"";"";"";"CHEMBL348";"Pseudomonas aeruginosa";"Pseudomonas aeruginosa";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"13.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129465";"Genotoxicity in Salmonella typhimurium TA1535 assessed as number of revertants at 8x10^-6 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 14.33 +/- 0.58 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5204817";"";"None";"899.10";"2";"3.82";"A-22";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cncnc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206487";"";"None";"940.20";"3";"5.10";"A-5";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5208094";"";"None";"930.93";"2";"4.91";"B-1";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5191683";"";"None";"916.22";"3";"5.45";"C-5";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CC(C)CC(C)C1";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5179450";"";"None";"862.13";"2";"4.42";"C-10";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)CC";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5176998";"";"None";"911.15";"3";"5.34";"A-13";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5204486";"";"None";"903.16";"3";"5.10";"A-18";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2cccs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5174513";"";"None";"904.14";"2";"4.49";"A-21";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2cncs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"";"";"";"";"";"Non-Toxic";"";"";"";"";"";"0";"CHEMBL5129371";"Toxicity in Kunming mouse infected with Staphylococcus aureus ATCC 25923 assessed as intact lung tissue structure at 20 to 40 mg/kg, iv measured after 1 hr by hematoxylin and eosin staining based microscopic analysis";"T";"BAO_0000218";"organism-based format";"Mus musculus";"CHEMBL3638235";"Lung";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Dose_Lower = 20.0 mg/kg | Dose_Upper = 40.0 mg/kg | Route: IV | TIME = 1.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"";"";"";"";"";"Active";"";"";"";"";"";"0";"CHEMBL5129376";"Antibacterial activity against Staphylococcus aureus ATCC 25923 infected in kunming mouse assessed as reduction in viable pathogens at 20 mg/kg, iv measured after 1 hr";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"DOSE = 20.0 mg.kg-1 | Route: IV | TIME = 1.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129387";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs using 10^6 CFU/ml bacterial inoculum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129389";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs using 10^4 CFU/ml bacterial inoculum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129398";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs in absence of foetal bovine serum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206160";"";"None";"821.03";"2";"3.46";"1-22(A-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199384";"";"None";"887.09";"2";"4.63";"A-4";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5174513";"";"None";"904.14";"2";"4.49";"A-21";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2cncs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"44.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129361";"Genotoxicity in Salmonella typhimurium TA98 assessed as number of revertants at 4x10^-5 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 43.67+/- 7.1 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5199514";"";"None";"897.13";"3";"5.03";"1-23(A-2)";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129404";"Antibacterial activity against Enterococcus faecium incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Enterococcus faecium";"None";"None";"None";"None";"";"";"";"CHEMBL357";"Enterococcus faecium";"Enterococcus faecium";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206160";"";"None";"821.03";"2";"3.46";"1-22(A-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129408";"Antibacterial activity against Pseudomonas aeruginosa LTP-3 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Pseudomonas aeruginosa";"None";"None";"None";"None";"";"";"";"CHEMBL348";"Pseudomonas aeruginosa";"Pseudomonas aeruginosa";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129416";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 7.4 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'<='";"0.0625";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129433";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 8.6 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"15.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129468";"Genotoxicity in Salmonella typhimurium TA1535 assessed as number of revertants at 4x10^-5 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 15.33 +/- 2.52 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"16.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129470";"Genotoxicity in Salmonella typhimurium TA1535 assessed as number of revertants at 1.6x10^-6 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 15.33 +/- 2.52 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"14.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129478";"Genotoxicity in Salmonella typhimurium TA1537 assessed as number of revertants at 4x10^-5 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 20 +/- 5 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"6.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129481";"Genotoxicity in Salmonella typhimurium TA1535 assessed as number of revertants at 1.6x10^-6 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 14.33 +/- 0.58 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"44.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129363";"Genotoxicity in Salmonella typhimurium TA98 assessed as number of revertants at 2x10^-4 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 43.67+/- 7.1 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5184894";"";"None";"916.22";"3";"5.74";"C-3";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129404";"Antibacterial activity against Enterococcus faecium incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Enterococcus faecium";"None";"None";"None";"None";"";"";"";"CHEMBL357";"Enterococcus faecium";"Enterococcus faecium";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129407";"Antibacterial activity against Escherichia coli incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129419";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 8 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"15.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129471";"Genotoxicity in Salmonella typhimurium TA1537 assessed as number of revertants at 1x10^-3 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 22.67 +/- 2.52 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5176998";"";"None";"911.15";"3";"5.34";"A-13";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5204486";"";"None";"903.16";"3";"5.10";"A-18";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2cccs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5189248";"";"None";"848.10";"2";"4.03";"1-25(C-6)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5208094";"";"None";"930.93";"2";"4.91";"B-1";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206160";"";"None";"821.03";"2";"3.46";"1-22(A-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129405";"Antibacterial activity against Streptococcus dysgalactiae incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Streptococcus dysgalactiae";"None";"None";"None";"None";"";"";"";"CHEMBL1075341";"Streptococcus dysgalactiae";"Streptococcus dysgalactiae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5180308";"";"None";"876.15";"2";"4.81";"C-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129407";"Antibacterial activity against Escherichia coli incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"15.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129472";"Genotoxicity in Salmonella typhimurium TA1537 assessed as number of revertants at 2x10^-4 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 22.67 +/- 2.52 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129434";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs in presence of 5% foetal bovine serum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"61.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129367";"Genotoxicity in Salmonella typhimurium TA98 assessed as number of revertants at 2x10^-4 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 57.33 +/- 3.06 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"";"";"";"";"";"Non-Toxic";"";"";"";"";"";"0";"CHEMBL5129368";"Toxicity in Kunming mouse infected with Staphylococcus aureus ATCC 25923 assessed as normal alveolar wall thickness at 20 to 40 mg/kg, iv measured after 1 hr by hematoxylin and eosin staining based microscopic analysis";"T";"BAO_0000218";"organism-based format";"Mus musculus";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Dose_Lower = 20.0 mg/kg | Dose_Upper = 40.0 mg/kg | Route: IV | TIME = 1.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129425";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 7 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"220.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129448";"Genotoxicity in Salmonella typhimurium TA100 assessed as number of revertants at 2x10^-4 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 204.33 +/- 8.14 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"13.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129469";"Genotoxicity in Salmonella typhimurium TA1535 assessed as number of revertants at 8x10^-6 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 15.33 +/- 2.52 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5179714";"";"None";"976.02";"3";"5.80";"A-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(Br)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"15.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129477";"Genotoxicity in Salmonella typhimurium TA1537 assessed as number of revertants at 2x10^-4 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 20 +/- 5 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5180308";"";"None";"876.15";"2";"4.81";"C-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129404";"Antibacterial activity against Enterococcus faecium incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Enterococcus faecium";"None";"None";"None";"None";"";"";"";"CHEMBL357";"Enterococcus faecium";"Enterococcus faecium";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5202876";"";"None";"876.15";"2";"4.81";"C-11";"CCCN(C)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206487";"";"None";"940.20";"3";"5.10";"A-5";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199384";"";"None";"887.09";"2";"4.63";"A-4";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5196619";"";"None";"898.11";"2";"4.43";"A-15";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccncc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5177785";"";"None";"876.15";"2";"4.81";"C-12";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C(C)C";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199514";"";"None";"897.13";"3";"5.03";"1-23(A-2)";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129405";"Antibacterial activity against Streptococcus dysgalactiae incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Streptococcus dysgalactiae";"None";"None";"None";"None";"";"";"";"CHEMBL1075341";"Streptococcus dysgalactiae";"Streptococcus dysgalactiae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129421";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 8.4 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'<='";"0.0625";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129431";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 8.2 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206160";"";"None";"821.03";"2";"3.46";"1-22(A-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5174513";"";"None";"904.14";"2";"4.49";"A-21";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2cncs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"201.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129444";"Genotoxicity in Salmonella typhimurium TA100 assessed as number of revertants at 4x10^-5 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 221.67 +/- 15.57 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"21.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129474";"Genotoxicity in Salmonella typhimurium TA1537 assessed as number of revertants at 8x10^-6 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 22.67 +/- 2.52 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5199514";"";"None";"897.13";"3";"5.03";"1-23(A-2)";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129399";"Antibacterial activity against Staphylococcus aureus incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5184894";"";"None";"916.22";"3";"5.74";"C-3";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129399";"Antibacterial activity against Staphylococcus aureus incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5190735";"";"None";"904.16";"2";"3.93";"C-4";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5202876";"";"None";"876.15";"2";"4.81";"C-11";"CCCN(C)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5195351";"";"None";"965.12";"3";"6.05";"A-6";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5169799";"";"None";"888.16";"2";"4.96";"1-24(C-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129405";"Antibacterial activity against Streptococcus dysgalactiae incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Streptococcus dysgalactiae";"None";"None";"None";"None";"";"";"";"CHEMBL1075341";"Streptococcus dysgalactiae";"Streptococcus dysgalactiae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"162.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129451";"Genotoxicity in Salmonella typhimurium TA100 assessed as number of revertants at 1.6x10^-6 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 204.33 +/- 8.14 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5184894";"";"None";"916.22";"3";"5.74";"C-3";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129406";"Antibacterial activity against Staphylococcus chromogenes incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus chromogenes";"None";"None";"None";"None";"";"";"";"CHEMBL5209647";"Staphylococcus chromogenes";"Staphylococcus chromogenes";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"60.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129396";"Genotoxicity in Salmonella typhimurium TA98 assessed as number of revertants at 1x10^-3 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 57.33 +/- 3.06 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'<='";"0.0625";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129430";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 8 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206160";"";"None";"821.03";"2";"3.46";"1-22(A-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129399";"Antibacterial activity against Staphylococcus aureus incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5179714";"";"None";"976.02";"3";"5.80";"A-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(Br)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199514";"";"None";"897.13";"3";"5.03";"1-23(A-2)";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5179714";"";"None";"976.02";"3";"5.80";"A-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(Br)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5184894";"";"None";"916.22";"3";"5.74";"C-3";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"";"";"";"";"";"Non-Toxic";"";"";"";"";"";"0";"CHEMBL5129372";"Toxicity in Kunming mouse infected with Staphylococcus aureus ATCC 25923 assessed as hyperelastic lung tissue at 20 to 40 mg/kg, iv measured after 1 hr by hematoxylin and eosin staining based microscopic analysis";"T";"BAO_0000218";"organism-based format";"Mus musculus";"CHEMBL3638235";"Lung";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Dose_Lower = 20.0 mg/kg | Dose_Upper = 40.0 mg/kg | Route: IV | TIME = 1.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"";"";"";"";"";"Active";"";"";"";"";"";"0";"CHEMBL5129373";"Antibacterial activity against Staphylococcus aureus ATCC 25923 infected in kunming mouse assessed as reduction in lung congestion at 20 to 40 mg/kg, iv measured after 1 hr by hematoxylin and eosin staining based microscopic analysis";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Dose_Lower = 20.0 mg/kg | Dose_Upper = 40.0 mg/kg | Route: IV | TIME = 1.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"";"";"";"";"";"Active";"";"";"";"";"";"0";"CHEMBL5129378";"Antibacterial activity against Staphylococcus aureus ATCC 25923 infected in kunming mouse assessed as reduction in bacterial load at 20 to 40 mg/kg, iv measured after 1 hr";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Dose_Lower = 20.0 mg/kg | Dose_Upper = 40.0 mg/kg | Route: IV | TIME = 1.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129395";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 8.6 incubated for 16 to 20 hrs in presence of 50% foetal bovine serum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5196619";"";"None";"898.11";"2";"4.43";"A-15";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccncc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206160";"";"None";"821.03";"2";"3.46";"1-22(A-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5169799";"";"None";"888.16";"2";"4.96";"1-24(C-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5202876";"";"None";"876.15";"2";"4.81";"C-11";"CCCN(C)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206160";"";"None";"821.03";"2";"3.46";"1-22(A-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129406";"Antibacterial activity against Staphylococcus chromogenes incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus chromogenes";"None";"None";"None";"None";"";"";"";"CHEMBL5209647";"Staphylococcus chromogenes";"Staphylococcus chromogenes";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129427";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 7.4 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"433.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129459";"Genotoxicity in Salmonella typhimurium TA102 assessed as number of revertants at 4x10^-5 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 465.33 +/- 18.04 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129418";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 7.8 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"174.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129447";"Genotoxicity in Salmonella typhimurium TA100 assessed as number of revertants at 1x10^-3 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 204.33 +/- 8.14 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129404";"Antibacterial activity against Enterococcus faecium incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Enterococcus faecium";"None";"None";"None";"None";"";"";"";"CHEMBL357";"Enterococcus faecium";"Enterococcus faecium";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199514";"";"None";"897.13";"3";"5.03";"1-23(A-2)";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129407";"Antibacterial activity against Escherichia coli incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129435";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs in presence of 10% foetal bovine serum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129394";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 6.6 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129397";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 7.2 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5169799";"";"None";"888.16";"2";"4.96";"1-24(C-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129399";"Antibacterial activity against Staphylococcus aureus incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5195351";"";"None";"965.12";"3";"6.05";"A-6";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5188035";"";"None";"925.18";"3";"5.60";"A-14";"CCc1ccc(CN(CC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)Cc2cn(-c3cnc4ccccc4c3)nn2)cc1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199384";"";"None";"887.09";"2";"4.63";"A-4";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206487";"";"None";"940.20";"3";"5.10";"A-5";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5177785";"";"None";"876.15";"2";"4.81";"C-12";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C(C)C";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5199514";"";"None";"897.13";"3";"5.03";"1-23(A-2)";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129406";"Antibacterial activity against Staphylococcus chromogenes incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus chromogenes";"None";"None";"None";"None";"";"";"";"CHEMBL5209647";"Staphylococcus chromogenes";"Staphylococcus chromogenes";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Ratio";"'='";"2.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129413";"Ratio of MBC to MIC for Staphylococcus aureus ATCC 29213";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"";"";""
|
||||
"CHEMBL5180308";"";"None";"876.15";"2";"4.81";"C-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5180308";"";"None";"876.15";"2";"4.81";"C-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129405";"Antibacterial activity against Streptococcus dysgalactiae incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Streptococcus dysgalactiae";"None";"None";"None";"None";"";"";"";"CHEMBL1075341";"Streptococcus dysgalactiae";"Streptococcus dysgalactiae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129422";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 8.6 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'<='";"0.0625";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129429";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 7.8 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129441";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 8.6 incubated for 16 to 20 hrs in presence of 25% foetal bovine serum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"466.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129460";"Genotoxicity in Salmonella typhimurium TA102 assessed as number of revertants at 8x10^-6 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 465.33 +/- 18.04 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"5.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129462";"Genotoxicity in Salmonella typhimurium TA1535 assessed as number of revertants at 1x10^-3 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 14.33 +/- 0.58 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.0625";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129386";"Antibacterial activity against Staphylococcus aureus ATCC 29213 incubated for 16 to 20 hrs using 10^3 CFU/ml bacterial inoculum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129388";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs using 10^7 CFU/ml bacterial inoculum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129391";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs using 10^3 CFU/ml bacterial inoculum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5204486";"";"None";"903.16";"3";"5.10";"A-18";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2cccs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5191707";"";"None";"904.21";"3";"5.59";"C-8";"CCCN(CCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5189248";"";"None";"848.10";"2";"4.03";"1-25(C-6)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129405";"Antibacterial activity against Streptococcus dysgalactiae incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Streptococcus dysgalactiae";"None";"None";"None";"None";"";"";"";"CHEMBL1075341";"Streptococcus dysgalactiae";"Streptococcus dysgalactiae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5169799";"";"None";"888.16";"2";"4.96";"1-24(C-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5206160";"";"None";"821.03";"2";"3.46";"1-22(A-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129404";"Antibacterial activity against Enterococcus faecium incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Enterococcus faecium";"None";"None";"None";"None";"";"";"";"CHEMBL357";"Enterococcus faecium";"Enterococcus faecium";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5184894";"";"None";"916.22";"3";"5.74";"C-3";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129408";"Antibacterial activity against Pseudomonas aeruginosa LTP-3 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Pseudomonas aeruginosa";"None";"None";"None";"None";"";"";"";"CHEMBL348";"Pseudomonas aeruginosa";"Pseudomonas aeruginosa";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MBC";"'='";"0.25";"ug ml-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129411";"Bactericidal activity against Staphylococcus aureus ATCC 29213 incubated for 20 to 24 hrs by CLSI based analysis";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 20.0 hrs | Time_Upper = 24.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"1.0";"CFU/ml";"";"";"";"";"";"";"";"";"0";"CHEMBL5129414";"Bactericidal activity against Escherichia coli ATCC 25922 assessed as reduction in number of viable bacteria at 4 times MIC measured after 2 hrs by time kill assay (Rvb = 10^4.85 CFU/ml)";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 2.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'<='";"0.0625";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129432";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 8.4 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"157.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129446";"Genotoxicity in Salmonella typhimurium TA100 assessed as number of revertants at 1.6x10^-6 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 221.67 +/- 15.57 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"371.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129456";"Genotoxicity in Salmonella typhimurium TA102 assessed as number of revertants at 1.6x10^-6 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 386.67 +/- 23.44 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"19.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129473";"Genotoxicity in Salmonella typhimurium TA1537 assessed as number of revertants at 4x10^-5 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 22.67 +/- 2.52 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"14.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129475";"Genotoxicity in Salmonella typhimurium TA1537 assessed as number of revertants at 1.6x10^-6 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 22.67 +/- 2.52 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129436";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs in presence of 25% foetal bovine serum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"4.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129437";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs in presence of 50% foetal bovine serum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"17.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129479";"Genotoxicity in Salmonella typhimurium TA1537 assessed as number of revertants at 8x10^-6 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 20 +/- 5 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"42.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129359";"Genotoxicity in Salmonella typhimurium TA98 assessed as number of revertants at 1.6x10^-6 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 43.67+/- 7.1 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"64.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129364";"Genotoxicity in Salmonella typhimurium TA98 assessed as number of revertants at 1.6x10^-6 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 57.33 +/- 3.06 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Inhibition";"";"";"%";"";"";"NA";"UO_0000187";"";"";"";"";"0";"CHEMBL5129380";"Inhibition of DNA synthesis in Escherichia coli ATCC 25922 at 4 mg/ml measured upto 12 hrs by DAPI staining based fluorescence microscopic analysis";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Dose = 4.0 mg/ml | TIME <= 12.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129383";"Antibacterial activity against Staphylococcus aureus ATCC 29213 incubated for 16 to 20 hrs using 10^6 CFU/ml bacterial inoculum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5189248";"";"None";"848.10";"2";"4.03";"1-25(C-6)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5184894";"";"None";"916.22";"3";"5.74";"C-3";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129400";"Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5188035";"";"None";"925.18";"3";"5.60";"A-14";"CCc1ccc(CN(CC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)Cc2cn(-c3cnc4ccccc4c3)nn2)cc1";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"45.67";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129360";"Genotoxicity in Salmonella typhimurium TA98 assessed as number of revertants at 8x10^-6 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 43.67+/- 7.1 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"";"";"";"";"";"Non-Toxic";"";"";"";"";"";"0";"CHEMBL5129369";"Toxicity in Kunming mouse infected with Staphylococcus aureus ATCC 25923 assessed as reduction in neutrophils at 20 to 40 mg/kg, iv measured after 1 hr by hematoxylin and eosin staining based microscopic analysis";"T";"BAO_0000218";"organism-based format";"Mus musculus";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Dose_Lower = 20.0 mg/kg | Dose_Upper = 40.0 mg/kg | Route: IV | TIME = 1.0 hr";"";""
|
||||
"CHEMBL5195351";"";"None";"965.12";"3";"6.05";"A-6";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5189248";"";"None";"848.10";"2";"4.03";"1-25(C-6)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5180308";"";"None";"876.15";"2";"4.81";"C-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5188035";"";"None";"925.18";"3";"5.60";"A-14";"CCc1ccc(CN(CC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)Cc2cn(-c3cnc4ccccc4c3)nn2)cc1";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5209459";"";"None";"932.26";"3";"6.37";"C-9";"CCCCN(CCCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC";"MIC";"'='";"16.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5169799";"";"None";"888.16";"2";"4.96";"1-24(C-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129407";"Antibacterial activity against Escherichia coli incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.5";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129439";"Antibacterial activity against Staphylococcus aureus ATCC 29213 at pH 8.6 incubated for 16 to 20 hrs in presence of 5% foetal bovine serum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"231.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129442";"Genotoxicity in Salmonella typhimurium TA100 assessed as number of revertants at 1x10^-3 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 221.67 +/- 15.57 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"226.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129445";"Genotoxicity in Salmonella typhimurium TA100 assessed as number of revertants at 8x10^-6 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 221.67 +/- 15.57 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.125";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129384";"Antibacterial activity against Staphylococcus aureus ATCC 29213 incubated for 16 to 20 hrs using 10^5 CFU/ml bacterial inoculum by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MBC";"'='";"2.0";"ug ml-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129409";"Bactericidal activity against Escherichia coli ATCC 25922 incubated for 20 to 24 hrs by CLSI based analysis";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 20.0 hrs | Time_Upper = 24.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"0.25";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129405";"Antibacterial activity against Streptococcus dysgalactiae incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Streptococcus dysgalactiae";"None";"None";"None";"None";"";"";"";"CHEMBL1075341";"Streptococcus dysgalactiae";"Streptococcus dysgalactiae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"63.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129365";"Genotoxicity in Salmonella typhimurium TA98 assessed as number of revertants at 8x10^-6 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 57.33 +/- 3.06 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Inhibition";"";"";"%";"";"";"NA";"UO_0000187";"";"";"";"";"0";"CHEMBL5129377";"Antibacterial activity against Staphylococcus aureus ATCC 25923 infected in kunming mouse assessed as inhibition of bacterial growth at 10 mg/kg, iv measured after 1 hr";"F";"BAO_0000218";"organism-based format";"Staphylococcus aureus";"None";"None";"None";"None";"";"";"";"CHEMBL352";"Staphylococcus aureus";"Staphylococcus aureus";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"DOSE = 10.0 mg.kg-1 | Route: IV | TIME = 1.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129393";"Antibacterial activity against Escherichia coli ATCC 25922 at pH 6.8 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5191683";"";"None";"916.22";"3";"5.45";"C-5";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CC(C)CC(C)C1";"MIC";"'='";"8.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129401";"Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5169799";"";"None";"888.16";"2";"4.96";"1-24(C-1)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129404";"Antibacterial activity against Enterococcus faecium incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Enterococcus faecium";"None";"None";"None";"None";"";"";"";"CHEMBL357";"Enterococcus faecium";"Enterococcus faecium";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Ratio";"'='";"2.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129410";"Ratio of MBC to MIC for Escherichia coli ATCC 25922";"F";"BAO_0000218";"organism-based format";"Escherichia coli";"None";"None";"None";"None";"";"";"";"CHEMBL354";"Escherichia coli";"Escherichia coli";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"167.0";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129450";"Genotoxicity in Salmonella typhimurium TA100 assessed as number of revertants at 8x10^-6 mg/plate incubated for 72 hrs in presence of liver S9 fraction by Ames test (Rvb = 204.33 +/- 8.14 No_unit)";"T";"BAO_0000220";"subcellular format";"Salmonella enterica subsp. enterica serovar Typhimurium";"CHEMBL3559723";"Liver";"None";"S9";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"429.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129454";"Genotoxicity in Salmonella typhimurium TA102 assessed as number of revertants at 4x10^-5 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 386.67 +/- 23.44 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
"CHEMBL5199514";"";"None";"897.13";"3";"5.03";"1-23(A-2)";"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](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO";"MIC";"'='";"32.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129402";"Antibacterial activity against Cronobacter sakazakii ATCC 29544 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Cronobacter sakazakii";"None";"None";"None";"None";"";"";"";"CHEMBL4523084";"Cronobacter sakazakii";"Cronobacter sakazakii";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5180308";"";"None";"876.15";"2";"4.81";"C-7";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC";"MIC";"'='";"1.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129403";"Antibacterial activity against Klebsiella pneumoniae ATCC 13883 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Klebsiella pneumoniae";"None";"None";"None";"None";"";"";"";"CHEMBL350";"Klebsiella pneumoniae";"Klebsiella pneumoniae";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5189248";"";"None";"848.10";"2";"4.03";"1-25(C-6)";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C";"MIC";"'='";"2.0";"ug.mL-1";"";"";"";"UO_0000274";"";"";"";"";"0";"CHEMBL5129408";"Antibacterial activity against Pseudomonas aeruginosa LTP-3 incubated for 16 to 20 hrs by broth microdilution method";"F";"BAO_0000218";"organism-based format";"Pseudomonas aeruginosa";"None";"None";"None";"None";"";"";"";"CHEMBL348";"Pseudomonas aeruginosa";"Pseudomonas aeruginosa";"ORGANISM";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"Time_Lower = 16.0 hrs | Time_Upper = 20.0 hrs";"";""
|
||||
"CHEMBL5198466";"";"None";"902.19";"3";"5.35";"C-2";"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](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1";"Activity";"'='";"10.33";"";"";"";"";"";"";"";"";"";"0";"CHEMBL5129463";"Genotoxicity in Salmonella typhimurium TA1535 assessed as number of revertants at 2x10^-4 mg/plate incubated for 72 hrs in absence of liver S9 fraction by Ames test (Rvb = 14.33 +/- 0.58 No_unit)";"T";"BAO_0000019";"assay format";"Salmonella enterica subsp. enterica serovar Typhimurium";"None";"None";"None";"None";"";"";"";"CHEMBL612558";"ADMET";"";"ADMET";"CHEMBL5126592";"1";"Scientific Literature";"Eur J Med Chem";"2022";"None";"TIME = 72.0 hr";"";""
|
||||
|
429472
data/deepchem_autoqsar/hansen_set.sdf
Normal file
429472
data/deepchem_autoqsar/hansen_set.sdf
Normal file
File diff suppressed because it is too large
Load Diff
61
plot.py
Normal file
61
plot.py
Normal file
@@ -0,0 +1,61 @@
|
||||
import matplotlib.pyplot as plt
|
||||
import seaborn as sns
|
||||
import pandas as pd
|
||||
|
||||
# 数据准备：不同模型的 MSE 和 R² 值
|
||||
data = {
|
||||
'Model': [
|
||||
'1D-Linear Regression', '1D-Stochastic Gradient Descent', '1D-K-Nearest Neighbors',
|
||||
'1D-Decision Tree', '1D-Random Forest', '1D-XGBoost', '1D-Multi-layer Perceptron',
|
||||
'2D-Linear Regression', '2D-Stochastic Gradient Descent', '2D-K-Nearest Neighbors',
|
||||
'2D-Decision Tree', '2D-Random Forest', '2D-XGBoost', '2D-Multi-layer Perceptron',
|
||||
'3D-Stochastic Gradient Descent', '3D-K-Nearest Neighbors', '3D-Decision Tree',
|
||||
'3D-Random Forest', '3D-XGBoost', '3D-Multi-layer Perceptron', 'UniMol QSAR'
|
||||
],
|
||||
'MSE': [
|
||||
32.3949, 230009980374197965960989638656.0, 30.2081,
|
||||
27.7150, 26.5204, 27.7147, 143.3505,
|
||||
30.1093, 33.7336, 48.8179,
|
||||
30.2360, 28.7916, 30.2351, 30.1715,
|
||||
64.5768, 38.6921, 30.2360,
|
||||
30.8310, 30.2362, 29.9844, 59.7204
|
||||
],
|
||||
'R2': [
|
||||
0.6525, -2467672699617844819673481216.0, 0.6759,
|
||||
0.7027, 0.7155, 0.7027, -0.5379,
|
||||
0.6770, 0.6381, 0.4763,
|
||||
0.6756, 0.6911, 0.6756, 0.6763,
|
||||
0.3072, 0.5849, 0.6756,
|
||||
0.6692, 0.6756, 0.6783, 0.3593
|
||||
]
|
||||
}
|
||||
|
||||
# 转换为 DataFrame
|
||||
df = pd.DataFrame(data)
|
||||
|
||||
# 过滤掉负值
|
||||
df_filtered = df[(df['MSE'] >= 0) & (df['R2'] >= 0)]
|
||||
|
||||
# 设置画布
|
||||
plt.figure(figsize=(14, 10))
|
||||
|
||||
# 绘制 MSE 比较的条形图
|
||||
plt.subplot(2, 1, 1)
|
||||
sns.barplot(x='MSE', y='Model', data=df_filtered, palette='viridis')
|
||||
plt.title('Comparison of MSE across QSAR Models (Filtered)')
|
||||
plt.xlabel('Mean Squared Error')
|
||||
plt.ylabel('QSAR Model')
|
||||
|
||||
# 绘制 R² 比较的条形图
|
||||
plt.subplot(2, 1, 2)
|
||||
sns.barplot(x='R2', y='Model', data=df_filtered, palette='plasma')
|
||||
plt.title('Comparison of R² across QSAR Models (Filtered)')
|
||||
plt.xlabel('R-squared')
|
||||
plt.ylabel('QSAR Model')
|
||||
|
||||
# 调整布局以避免重叠
|
||||
plt.tight_layout()
|
||||
|
||||
# 显示图表
|
||||
# plt.show()
|
||||
plt.savefig('qsar_r2_scores.png', dpi=300)
|
||||
133
predict_data/chem1.sdf
Normal file
133
predict_data/chem1.sdf
Normal file
@@ -0,0 +1,133 @@
|
||||
»¯ºÏÎï1.sdf
|
||||
ChemDraw09272416342D
|
||||
|
||||
62 65 0 0 1 0 0 0 0 0999 V2000
|
||||
-0.8667 0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.8667 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.5204 -0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1735 -0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.5192 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.5204 0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.5204 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1735 -1.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1728 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1728 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.5197 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.5197 0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1728 0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1728 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1735 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.5198 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.8661 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.2130 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.2122 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1735 1.2975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.8674 -1.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.2122 -0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.8661 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.5586 -1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.8661 -0.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.2124 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.2125 0.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5587 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9049 0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9060 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5586 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5587 0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2523 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2523 -0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.5586 -1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.5586 -0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.9049 -0.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.2512 -0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.2514 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.5974 0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.9439 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.9437 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.5971 -0.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.5974 0.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.9050 0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.2124 0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.9437 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.5587 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-3.2901 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.5192 -1.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-3.2902 0.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2512 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5976 0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.9439 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
3.2902 0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
3.2902 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.9439 1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5976 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9049 0.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2512 0.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5586 -1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5987 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
33 34 1 0
|
||||
30 33 1 6
|
||||
31 61 1 1
|
||||
28 32 1 6
|
||||
26 31 1 0
|
||||
30 31 1 0
|
||||
29 30 1 0
|
||||
28 29 1 0
|
||||
27 28 1 0
|
||||
26 27 1 0
|
||||
26 25 1 6
|
||||
11 25 1 6
|
||||
17 23 1 0
|
||||
21 22 1 0
|
||||
19 22 1 0
|
||||
9 50 1 6
|
||||
7 21 1 0
|
||||
15 20 2 0
|
||||
6 16 2 0
|
||||
15 16 1 0
|
||||
14 15 1 0
|
||||
13 14 1 0
|
||||
2 19 1 0
|
||||
12 13 1 0
|
||||
11 12 1 0
|
||||
10 11 1 0
|
||||
10 4 1 6
|
||||
9 10 1 0
|
||||
8 9 1 0
|
||||
7 8 1 0
|
||||
3 7 2 0
|
||||
1 6 1 0
|
||||
1 18 1 0
|
||||
12 17 1 6
|
||||
14 5 1 6
|
||||
22 24 1 6
|
||||
1 2 2 0
|
||||
24 35 1 0
|
||||
29 60 1 1
|
||||
19 36 1 1
|
||||
36 37 1 0
|
||||
38 39 1 0
|
||||
39 40 1 0
|
||||
40 41 1 0
|
||||
41 42 1 0
|
||||
42 43 1 0
|
||||
38 43 1 0
|
||||
23 46 2 0
|
||||
44 47 1 0
|
||||
45 48 1 0
|
||||
38 37 1 1
|
||||
39 45 1 6
|
||||
40 44 1 6
|
||||
41 51 1 6
|
||||
42 49 1 1
|
||||
52 53 1 0
|
||||
53 54 1 0
|
||||
54 55 2 0
|
||||
55 56 1 0
|
||||
56 57 2 0
|
||||
57 58 1 0
|
||||
53 58 2 0
|
||||
52 59 2 0
|
||||
52 60 1 0
|
||||
33 62 1 0
|
||||
M END
|
||||
$$$$
|
||||
133
predict_data/chem2.sdf
Normal file
133
predict_data/chem2.sdf
Normal file
@@ -0,0 +1,133 @@
|
||||
»¯ºÏÎï2.sdf
|
||||
ChemDraw09272416372D
|
||||
|
||||
62 65 0 0 1 0 0 0 0 0999 V2000
|
||||
-0.4272 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.4272 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1432 0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1413 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.7092 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1432 0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1432 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1413 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.4253 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.4253 0.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.7097 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.7097 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.4253 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.4253 1.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1413 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1427 1.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.9937 0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.7112 0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.7105 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1413 1.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.4277 -0.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.7105 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.9937 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.9945 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.9937 0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.2777 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.2778 0.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5617 0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.8455 0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.8465 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5616 0.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5617 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.1305 0.0985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.1305 -0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.9945 -0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.9945 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.2785 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.5625 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.5626 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.8463 0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.1305 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.1303 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.8461 0.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.8463 1.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.2786 0.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.2777 1.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.1303 1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.9946 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.4143 0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.7092 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.4144 0.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.1295 0.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.8456 -0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.8456 -0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.1296 -1.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.1296 -1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.8456 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5616 -1.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5616 -1.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.1296 -0.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5616 -0.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.4144 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
33 34 1 0
|
||||
30 33 1 6
|
||||
31 61 1 1
|
||||
28 32 1 6
|
||||
26 31 1 0
|
||||
30 31 1 0
|
||||
29 30 1 0
|
||||
28 29 1 0
|
||||
27 28 1 0
|
||||
26 27 1 0
|
||||
26 25 1 6
|
||||
11 25 1 6
|
||||
17 23 1 0
|
||||
21 22 1 0
|
||||
19 22 1 0
|
||||
9 50 1 6
|
||||
7 21 1 0
|
||||
15 20 2 0
|
||||
6 16 2 0
|
||||
15 16 1 0
|
||||
14 15 1 0
|
||||
13 14 1 0
|
||||
2 19 1 0
|
||||
12 13 1 0
|
||||
11 12 1 0
|
||||
10 11 1 0
|
||||
10 4 1 6
|
||||
9 10 1 0
|
||||
8 9 1 0
|
||||
7 8 1 0
|
||||
3 7 2 0
|
||||
1 6 1 0
|
||||
1 18 1 0
|
||||
12 17 1 6
|
||||
14 5 1 6
|
||||
22 24 1 6
|
||||
1 2 2 0
|
||||
24 35 1 0
|
||||
29 52 1 1
|
||||
19 36 1 1
|
||||
36 37 1 0
|
||||
38 39 1 0
|
||||
39 40 1 0
|
||||
40 41 1 0
|
||||
41 42 1 0
|
||||
42 43 1 0
|
||||
38 43 1 0
|
||||
23 46 2 0
|
||||
44 47 1 0
|
||||
45 48 1 0
|
||||
38 37 1 1
|
||||
39 45 1 6
|
||||
40 44 1 6
|
||||
41 51 1 6
|
||||
42 49 1 1
|
||||
53 54 1 0
|
||||
54 55 1 0
|
||||
55 56 2 0
|
||||
56 57 1 0
|
||||
57 58 2 0
|
||||
58 59 1 0
|
||||
54 59 2 0
|
||||
53 60 2 0
|
||||
53 61 1 0
|
||||
33 62 1 0
|
||||
M END
|
||||
$$$$
|
||||
133
predict_data/chem3.sdf
Normal file
133
predict_data/chem3.sdf
Normal file
@@ -0,0 +1,133 @@
|
||||
»¯ºÏÎï3.sdf
|
||||
ChemDraw09272416392D
|
||||
|
||||
62 65 0 0 1 0 0 0 0 0999 V2000
|
||||
-0.5209 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.5209 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1746 0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1723 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.8649 1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1746 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1746 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1723 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.5186 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.5186 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.8655 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.8655 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.5186 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.5186 1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1723 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1740 1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.2118 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.8673 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.8665 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1723 1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.5216 -0.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.8665 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.2118 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.2128 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.2118 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5582 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5582 0.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9045 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2507 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2518 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9044 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9045 1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5981 0.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5981 -0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.2128 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.2128 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.5591 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.9055 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.9056 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.2516 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.5981 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.5980 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.2513 0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.2516 1.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.5593 0.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.5582 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.5979 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.2129 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.9443 0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.8649 -0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.5186 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.5186 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1723 -1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1741 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1741 -1.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1723 -0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.2113 -1.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.8649 -0.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.9444 0.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5970 0.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9044 -0.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.9444 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
33 34 1 0
|
||||
30 33 1 6
|
||||
31 61 1 1
|
||||
28 32 1 6
|
||||
26 31 1 0
|
||||
30 31 1 0
|
||||
29 30 1 0
|
||||
28 29 1 0
|
||||
27 28 1 0
|
||||
26 27 1 0
|
||||
26 25 1 6
|
||||
11 25 1 6
|
||||
17 23 1 0
|
||||
21 22 1 0
|
||||
19 22 1 0
|
||||
9 58 1 6
|
||||
7 21 1 0
|
||||
15 20 2 0
|
||||
6 16 2 0
|
||||
15 16 1 0
|
||||
14 15 1 0
|
||||
13 14 1 0
|
||||
2 19 1 0
|
||||
12 13 1 0
|
||||
11 12 1 0
|
||||
10 11 1 0
|
||||
10 4 1 6
|
||||
9 10 1 0
|
||||
8 9 1 0
|
||||
7 8 1 0
|
||||
3 7 2 0
|
||||
1 6 1 0
|
||||
1 18 1 0
|
||||
12 17 1 6
|
||||
14 5 1 6
|
||||
22 24 1 6
|
||||
1 2 2 0
|
||||
24 35 1 0
|
||||
29 60 1 1
|
||||
19 36 1 1
|
||||
36 37 1 0
|
||||
38 39 1 0
|
||||
39 40 1 0
|
||||
40 41 1 0
|
||||
41 42 1 0
|
||||
42 43 1 0
|
||||
38 43 1 0
|
||||
23 46 2 0
|
||||
44 47 1 0
|
||||
45 48 1 0
|
||||
38 37 1 1
|
||||
39 45 1 6
|
||||
40 44 1 6
|
||||
41 59 1 6
|
||||
42 49 1 1
|
||||
50 51 1 0
|
||||
51 52 1 0
|
||||
52 53 2 0
|
||||
53 54 1 0
|
||||
54 55 2 0
|
||||
55 56 1 0
|
||||
51 56 2 0
|
||||
50 57 2 0
|
||||
50 58 1 0
|
||||
33 62 1 0
|
||||
M END
|
||||
$$$$
|
||||
133
predict_data/chem4.sdf
Normal file
133
predict_data/chem4.sdf
Normal file
@@ -0,0 +1,133 @@
|
||||
»¯ºÏÎï4.sdf
|
||||
ChemDraw09272416432D
|
||||
|
||||
62 65 0 0 1 0 0 0 0 0999 V2000
|
||||
0.1461 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1461 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.4409 -0.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.7361 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.3255 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.4409 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.4409 -0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.7361 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.0308 -0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.0308 -0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.3260 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.3260 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.0308 0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.0308 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.7361 0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.4414 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.6207 0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1486 0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1479 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.7361 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1456 -0.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1479 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.6207 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.4426 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.6207 -0.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9155 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9155 0.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2102 0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5048 0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5057 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2101 -0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2102 0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.8004 -0.3410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.8004 -0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.4426 -1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.4426 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.7374 -0.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.0321 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.0322 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.3266 0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.6215 0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.6214 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.3264 -0.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.3266 0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.7375 0.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9155 0.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.6214 0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.4428 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.9161 -0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.3255 -0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.2110 0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.5057 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.5057 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.8004 0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-3.0952 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-3.0952 0.3410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.8004 0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.2110 -0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.9163 0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.7995 0.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2101 -0.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
3.0952 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
33 34 1 0
|
||||
30 33 1 6
|
||||
31 61 1 1
|
||||
28 32 1 6
|
||||
26 31 1 0
|
||||
30 31 1 0
|
||||
29 30 1 0
|
||||
28 29 1 0
|
||||
27 28 1 0
|
||||
26 27 1 0
|
||||
26 25 1 6
|
||||
11 25 1 6
|
||||
17 23 1 0
|
||||
21 22 1 0
|
||||
19 22 1 0
|
||||
9 50 1 6
|
||||
7 21 1 0
|
||||
15 20 2 0
|
||||
6 16 2 0
|
||||
15 16 1 0
|
||||
14 15 1 0
|
||||
13 14 1 0
|
||||
2 19 1 0
|
||||
12 13 1 0
|
||||
11 12 1 0
|
||||
10 11 1 0
|
||||
10 4 1 6
|
||||
9 10 1 0
|
||||
8 9 1 0
|
||||
7 8 1 0
|
||||
3 7 2 0
|
||||
1 6 1 0
|
||||
1 18 1 0
|
||||
12 17 1 6
|
||||
14 5 1 6
|
||||
22 24 1 6
|
||||
1 2 2 0
|
||||
24 35 1 0
|
||||
29 60 1 1
|
||||
19 36 1 1
|
||||
36 37 1 0
|
||||
38 39 1 0
|
||||
39 40 1 0
|
||||
40 41 1 0
|
||||
41 42 1 0
|
||||
42 43 1 0
|
||||
38 43 1 0
|
||||
23 46 2 0
|
||||
44 47 1 0
|
||||
45 48 1 0
|
||||
38 37 1 1
|
||||
39 45 1 6
|
||||
40 44 1 6
|
||||
41 59 1 6
|
||||
42 49 1 1
|
||||
51 52 1 0
|
||||
52 53 1 0
|
||||
53 54 2 0
|
||||
54 55 1 0
|
||||
55 56 2 0
|
||||
56 57 1 0
|
||||
52 57 2 0
|
||||
51 58 2 0
|
||||
51 59 1 0
|
||||
33 62 1 0
|
||||
M END
|
||||
$$$$
|
||||
81
qsar.py
Normal file
81
qsar.py
Normal file
@@ -0,0 +1,81 @@
|
||||
#!/usr/bin/env python
|
||||
# -*- encoding: utf-8 -*-
|
||||
'''
|
||||
@file :qsar.py
|
||||
@Description: : unimol and 1D,2D,3D qsar
|
||||
@Date :2024/09/28 10:12:51
|
||||
@Author :lyzeng
|
||||
@Email :pylyzeng@gmail.com
|
||||
@version :1.0
|
||||
'''
|
||||
|
||||
# QSAR https://bohrium.dp.tech/notebooks/1032
|
||||
# install unimol https://unimol.readthedocs.io/en/latest/installation.html#install
|
||||
import pandas as pd
|
||||
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
df = pd.read_csv('/mnt/c/project/qsar/data/A_85.csv',sep=';')
|
||||
df_with_MIC = df[df['Standard Type'] == 'MIC']
|
||||
# 选择关键的活性和结构数据
|
||||
qsar_df = df_with_MIC[['Molecule ChEMBL ID', 'Smiles', 'Standard Value', 'Standard Units',
|
||||
'AlogP', 'Molecular Weight', '#RO5 Violations', 'Ligand Efficiency LE',
|
||||
'Target Name', 'Target ChEMBL ID']]
|
||||
# prepare data
|
||||
import pandas as pd
|
||||
|
||||
# Assuming qsar_df is your original DataFrame
|
||||
qsar_df_formatted = qsar_df[['Smiles', 'Standard Value']].copy()
|
||||
|
||||
# Rename the 'Standard Value' column to 'TARGET'
|
||||
qsar_df_formatted.rename(columns={'Smiles': 'SMILES', 'Standard Value': 'TARGET'}, inplace=True)
|
||||
|
||||
# Now qsar_df_formatted is ready for training
|
||||
print(qsar_df_formatted.head())
|
||||
|
||||
qsar_df_formatted.to_csv('qsar_training_data.csv', index=False)
|
||||
|
||||
# split data
|
||||
|
||||
import pandas as pd
|
||||
from sklearn.model_selection import train_test_split
|
||||
|
||||
# Load the dataset
|
||||
qsar_df = pd.read_csv('qsar_training_data.csv')
|
||||
|
||||
# Split the data: 90% for training, 10% for testing
|
||||
train_df, test_df = train_test_split(qsar_df, test_size=0.2, random_state=42)
|
||||
|
||||
# Save the resulting datasets to CSV files
|
||||
train_df.to_csv('qsar_training_data.csv', index=False)
|
||||
test_df.to_csv('qsar_test_data.csv', index=False)
|
||||
|
||||
# Output the size of the datasets to verify
|
||||
print(f"Training set size: {train_df.shape[0]} samples")
|
||||
print(f"Test set size: {test_df.shape[0]} samples")
|
||||
|
||||
# train and test
|
||||
|
||||
from unimol_tools import MolTrain, MolPredict
|
||||
|
||||
# Assuming you saved the DataFrame to 'qsar_training_data.csv'
|
||||
train_data = 'qsar_training_data.csv'
|
||||
|
||||
# Train the model
|
||||
clf = MolTrain(task='regression', # or 'classification' based on your needs
|
||||
data_type='molecule',
|
||||
epochs=10,
|
||||
batch_size=16,
|
||||
metrics='mse', # Use 'mse' for regression
|
||||
save_path='./exp'
|
||||
)
|
||||
|
||||
pred = clf.fit(data=train_data)
|
||||
|
||||
## download mol.dict.txt
|
||||
## python script :/opt/conda/envs/analyse/lib/python3.11/site-packages/unimol_tools/weights
|
||||
# Making predictions
|
||||
test_data = 'qsar_test_data.csv' # Replace with your actual test data file
|
||||
clf = MolPredict(load_model='./exp')
|
||||
res = clf.predict(data=test_data)
|
||||
Reference in New Issue
Block a user