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:	CHEMBL1970317
	Name:	1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C24H19FN6OS/c1-31-12-15(10-28-31)19-11-27-23(26)21-20(13-33-22(19)21)14-5-7-17(8-6-14)29-24(32)30-18-4-2-3-16(25)9-18/h2-13H,1H3,(H2,26,27)(H2,29,30,32)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.5	experimental value
6.553199	pls: PLS model of diverse drug-like compounds (Training set)
6.747169	bmlr: MLR model of diverse drug-like compounds (Training set)