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:	CHEMBL2004290
	Name:	1-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C28H28N6O3S/c1-28(2,36)16-34-14-18(12-31-34)22-13-30-26(29)24-23(15-38-25(22)24)17-4-6-19(7-5-17)32-27(35)33-20-8-10-21(37-3)11-9-20/h4-15,36H,16H2,1-3H3,(H2,29,30)(H2,32,33,35)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.3	experimental value
6.661678	pls: PLS model of diverse drug-like compounds (Training set)
6.831108	bmlr: MLR model of diverse drug-like compounds (Training set)