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:1474
Name:FR145237
Description:
Labels:
CAS:146011-65-6
InChi Code:InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)

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

binder

Binders_model: Binding model (Test set)

MultiClass: Activity in AR agonist and antagonist pathway

ValueSource or prediction
inactive

experimental value

antagonist

MultiClass_model: Multi-Class model (Test set)