10967/236 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Maran, U. Binary and multi-class classification for androgen receptor agonists, antagonists and binders. Chemosphere 2021, 262, 128313.

Compound

ID:e2093
Name:Pamicogrel
Description:
Labels:
CAS:101001-34-7
InChi Code:InChI=1S/C25H24N2O4S/c1-4-31-22(28)16-27-15-5-6-21(27)25-26-23(17-7-11-19(29-2)12-8-17)24(32-25)18-9-13-20(30-3)14-10-18/h5-15H,4,16H2,1-3H3

Properties

Agonists: Activity in AR agonist pathway

ValueSource or prediction
inactive

experimental value

agonist

Agonists_model: Agonist model (Evaluation set)

Antagonists: Activity in AR antagonist pathway

ValueSource or prediction
inactive

experimental value

antagonist

Antagonists_model: Antagonist model (Evaluation set)

Binders: Activity in androgen receptor

ValueSource or prediction
inactive

experimental value

binder

Binders_model: Binding model (Evaluation set)

MultiClass: Activity in AR agonist and antagonist pathway

ValueSource or prediction
inactive

experimental value

antagonist

MultiClass_model: Multi-Class model (Evaluation set)