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:75
Name:Econazole nitrate
Description:
Labels:
CAS:24169-02-6
InChi Code:InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2

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 (Test set)

Binders: Activity in androgen receptor

ValueSource or prediction
binder

experimental value

inactive

Binders_model: Binding model (Test set)

MultiClass: Activity in AR agonist and antagonist pathway

ValueSource or prediction
antagonist

experimental value

antagonist

MultiClass_model: Multi-Class model (Training set)

antagonist

MultiClass_model: Multi-Class model (OOB)