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:	CHEMBL1988437
	Name:	N-methyl-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.7	experimental value
7.242521	pls: PLS model of diverse drug-like compounds (Training set)
6.736568	bmlr: MLR model of diverse drug-like compounds (Training set)