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:	CHEMBL1983715
	Name:	1-[4-[4-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C22H27N7OS/c1-4-23-22-25-15(2)20(31-22)19-9-10-24-21(27-19)26-17-5-7-18(8-6-17)29-13-11-28(12-14-29)16(3)30/h5-10H,4,11-14H2,1-3H3,(H,23,25)(H,24,26,27)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.7	experimental value
7.630636	pls: PLS model of diverse drug-like compounds (Training set)
6.316543	bmlr: MLR model of diverse drug-like compounds (Training set)