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:CHEMBL1980376
Name:4-(3-methylphenyl)-1,2-benzoxazol-3-amine
Description:
Labels:Testing
CAS:
InChi Code:InChI=1S/C14H12N2O/c1-9-4-2-5-10(8-9)11-6-3-7-12-13(11)14(15)16-17-12/h2-8H,1H3,(H2,15,16)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

ValueSource or prediction
4.8

experimental value

5.744529

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

5.168608

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