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:1654
Name:DB00984
Description:
Labels:
CAS:
InChi Code:InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3

Properties

Agonists: Activity in AR agonist pathway

ValueSource or prediction
agonist

experimental value

agonist

Agonists_model: Agonist model (Training set)

agonist

Agonists_model: Agonist model (OOB)

Binders: Activity in androgen receptor

ValueSource or prediction
binder

experimental value

binder

Binders_model: Binding model (Training set)

binder

Binders_model: Binding model (OOB)

MultiClass: Activity in AR agonist and antagonist pathway

ValueSource or prediction
agonist

experimental value

agonist

MultiClass_model: Multi-Class model (Training set)

agonist

MultiClass_model: Multi-Class model (OOB)