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:CHEMBL1996048
Name:4-(2-aminoethylamino)-2-(4-methylphenyl)-1H-indole-7-carboxamide
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C18H20N4O/c1-11-2-4-12(5-3-11)16-10-14-15(21-9-8-19)7-6-13(18(20)23)17(14)22-16/h2-7,10,21-22H,8-9,19H2,1H3,(H2,20,23)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

ValueSource or prediction
6.8

experimental value

6.639207

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

6.42949

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