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:e4856
Name:camptothecin
Description:
Labels:
CAS:7689-03-4
InChi Code:InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3

Properties

er_ant: Activity in ER antagonist pathway

ValueSource or prediction
antagonist

experimental value

inactive

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

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
binder

experimental value

inactive

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