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:81
Name:Dodecyltrimethylammonium chloride
Description:
Labels:
CAS:112-00-5
InChi Code:InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1

Properties

Agonists: Activity in AR agonist pathway

ValueSource or prediction
inactive

experimental value

inactive

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)

inactive

Antagonists_model: Antagonist model (OOB)

Binders: Activity in androgen receptor

ValueSource or prediction
binder

experimental value

binder

Binders_model: Binding model (Training set)

inactive

Binders_model: Binding model (OOB)

MultiClass: Activity in AR agonist and antagonist pathway

ValueSource or prediction
antagonist

experimental value

agonist

MultiClass_model: Multi-Class model (Test set)