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:e1685
Name:Vardenafil citrate
Description:
Labels:
CAS:1193386-64-9
InChi Code:InChI=1S/C23H32N6O4S.C6H8O7/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

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)