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:CHEMBL1980763
Name:N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C20H24ClN5O/c1-13(2)11-17-15-5-6-22-19(15)25-20(24-17)23-14-3-4-18(16(21)12-14)26-7-9-27-10-8-26/h3-6,12-13H,7-11H2,1-2H3,(H2,22,23,24,25)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

ValueSource or prediction
7.6

experimental value

7.764492

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

7.064271

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