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:CHEMBL1991674
Name:4-[[6-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C17H18ClN5O/c18-14-8-15(21-10-3-5-11(24)6-4-10)23-17(22-14)13-9-20-16-12(13)2-1-7-19-16/h1-2,7-11,24H,3-6H2,(H,19,20)(H,21,22,23)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

ValueSource or prediction
7.5

experimental value

7.049648

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

6.941381

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