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:e1795
Name:Isothipendyl hydrochloride
Description:
Labels:
CAS:1225-60-1
InChi Code:InChI=1S/C16H19N3S.ClH/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19;/h4-10,12H,11H2,1-3H3;1H

Properties

Agonists: Activity in AR agonist pathway

ValueSource or prediction
inactive

experimental value

inactive

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)