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:1155
Name:Norgestrel
Description:
Labels:
CAS:797-63-7
InChi Code:InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3

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)

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
binder

experimental value

binder

Binders_model: Binding model (Test set)

MultiClass: Activity in AR agonist and antagonist pathway

ValueSource or prediction
agonist

experimental value

agonist

MultiClass_model: Multi-Class model (Test set)