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:	CHEMBL1978166
	Name:	1-[4-[4-amino-7-(10-aminodec-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C31H35N5OS/c1-22-11-10-13-26(19-22)36-31(37)35-25-16-14-23(15-17-25)27-21-38-29-24(20-34-30(33)28(27)29)12-8-6-4-2-3-5-7-9-18-32/h10-11,13-17,19-21H,2-7,9,18,32H2,1H3,(H2,33,34)(H2,35,36,37)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.2	experimental value
6.015049	pls: PLS model of diverse drug-like compounds (Training set)
6.667277	bmlr: MLR model of diverse drug-like compounds (Training set)