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:149
Name:4-Hydroxytamoxifen
Description:
Labels:
CAS:68392-35-8
InChi Code:InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25+

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
antagonist

experimental value

antagonist

Antagonists_model: Antagonist model (Training set)

antagonist

Antagonists_model: Antagonist 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
antagonist

experimental value

antagonist

MultiClass_model: Multi-Class model (Test set)