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:CHEMBL2001613
Name:5-bromo-1,2-dihydroindazol-3-one
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)7(11)10-9-6/h1-3H,(H2,9,10,11)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

ValueSource or prediction
5.4

experimental value

5.310356

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

4.85286

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