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:CHEMBL1975927
Name:7-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C22H22N4O4/c1-27-17-7-5-16(6-8-17)26-10-9-14-13-23-22(25-21(14)26)24-15-11-18(28-2)20(30-4)19(12-15)29-3/h5-13H,1-4H3,(H,23,24,25)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

ValueSource or prediction
7.6

experimental value

7.753497

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

7.051559

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