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:	CHEMBL1988076
	Name:	N-[3-[5-[2-(2-methylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C29H22N6OS/c1-19-8-5-6-13-23(19)32-28-30-15-14-24(33-28)26-25(34-29-35(26)16-17-37-29)21-11-7-12-22(18-21)31-27(36)20-9-3-2-4-10-20/h2-18H,1H3,(H,31,36)(H,30,32,33)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.6	experimental value
5.13431	pls: PLS model of diverse drug-like compounds (Training set)
6.027414	bmlr: MLR model of diverse drug-like compounds (Training set)