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:	CHEMBL1972220
	Name:	1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-[4-(difluoromethoxy)phenyl]urea
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C26H22F2N6O3S/c27-25(28)37-19-7-5-18(6-8-19)33-26(36)32-17-3-1-15(2-4-17)21-14-38-23-20(12-30-24(29)22(21)23)16-11-31-34(13-16)9-10-35/h1-8,11-14,25,35H,9-10H2,(H2,29,30)(H2,32,33,36)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.6	experimental value
7.218341	pls: PLS model of diverse drug-like compounds (Training set)
6.887167	bmlr: MLR model of diverse drug-like compounds (Training set)