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:1431
Name:Ilepatril
Description:
Labels:
CAS:473289-62-2
InChi Code:InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)

Properties

Agonists: Activity in AR agonist pathway

ValueSource or prediction
inactive

experimental value

agonist

Agonists_model: Agonist model (Test set)

Antagonists: Activity in AR antagonist pathway

ValueSource or prediction
inactive

experimental value

antagonist

Antagonists_model: Antagonist model (Test set)

Binders: Activity in androgen receptor

ValueSource or prediction
inactive

experimental value

inactive

Binders_model: Binding model (Test set)

MultiClass: Activity in AR agonist and antagonist pathway

ValueSource or prediction
inactive

experimental value

agonist

MultiClass_model: Multi-Class model (Test set)