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:	CHEMBL1989708
	Name:	1-[4-[4-amino-7-[1-(2-hydroxypropyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
	Description:
	Labels:	Testing
	CAS:
	InChi Code:	InChI=1S/C27H26N6O2S/c1-16-4-3-5-21(10-16)32-27(35)31-20-8-6-18(7-9-20)23-15-36-25-22(12-29-26(28)24(23)25)19-11-30-33(14-19)13-17(2)34/h3-12,14-15,17,34H,13H2,1-2H3,(H2,28,29)(H2,31,32,35)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.2	experimental value
6.379737	pls: PLS model of diverse drug-like compounds (Validation set)
6.884195	bmlr: MLR model of diverse drug-like compounds (Validation set)