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 2024, 347, 140671.

Compound

ID:e6052
Name:Propentofylline
Description:
Labels:
CAS:55242-55-2
InChi Code:InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3

Properties

er_ago: Activity in ER agonist pathway

ValueSource or prediction
inactive

experimental value

inactive

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

er_ant: Activity in ER antagonist pathway

ValueSource or prediction
inactive

experimental value

inactive

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

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
inactive

experimental value

inactive

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