10967/259 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.

Compound

ID:t722
Name:PD-136095-0073
Description:
Labels:
CAS:139340-56-0
InChi Code:InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-

Properties

er_ago: Activity in ER agonist pathway

ValueSource or prediction
inactive

experimental value

agonist

Tab3.agonists: Model for ER activity on agonists pathway (Test set)

er_ant: Activity in ER antagonist pathway

ValueSource or prediction
inactive

experimental value

antagonist

Tab3.antagonists: Model for ER activity on antagonists pathway (Test set)

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
inactive

experimental value

binder

Tab3.binders: Model for binding in ER (Test set)