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:CHEMBL1981047
Name:N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

ValueSource or prediction
6.1

experimental value

6.292595

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

6.426442

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