10967/161 - QDB Compounds

QsarDB Repository

Kahn, I.; Lomaka, A.; Karelson, M. Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Mol. Inf. 2014, 33, 269-275.

Compound

ID:CHEMBL2002992
Name:4-(1-aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C16H22N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h6-12H,2-5,17H2,1H3,(H2,18,19,20,21)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

ValueSource or prediction
7.7

experimental value

7.341521

pls: PLS model of diverse drug-like compounds (Training set)

6.495196

bmlr: MLR model of diverse drug-like compounds (Training set)