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:e570
Name:Ritodrine hydrochloride
Description:
Labels:
CAS:23239-51-2
InChi Code:InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/m0./s1

Properties

Agonists: Activity in AR agonist pathway

ValueSource or prediction
inactive

experimental value

inactive

Agonists_model: Agonist model (Evaluation set)

Antagonists: Activity in AR antagonist pathway

ValueSource or prediction
inactive

experimental value

inactive

Antagonists_model: Antagonist model (Evaluation set)

Binders: Activity in androgen receptor

ValueSource or prediction
inactive

experimental value

inactive

Binders_model: Binding model (Evaluation set)

MultiClass: Activity in AR agonist and antagonist pathway

ValueSource or prediction
inactive

experimental value

antagonist

MultiClass_model: Multi-Class model (Evaluation set)