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:	CHEMBL1980391
	Name:	5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1,2-dihydropyrazolo[3,4-b][1,4]benzodiazepine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.9	experimental value
6.681141	pls: PLS model of diverse drug-like compounds (Training set)
6.500208	bmlr: MLR model of diverse drug-like compounds (Training set)