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:	CHEMBL1992581
	Name:	N-[4-(difluoromethylsulfanyl)phenyl]-2-(4-pyridin-3-ylphenyl)acetamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C20H16F2N2OS/c21-20(22)26-18-9-7-17(8-10-18)24-19(25)12-14-3-5-15(6-4-14)16-2-1-11-23-13-16/h1-11,13,20H,12H2,(H,24,25)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.8	experimental value
6.145733	pls: PLS model of diverse drug-like compounds (Training set)
5.742188	bmlr: MLR model of diverse drug-like compounds (Training set)