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:	CHEMBL1977138
	Name:	3-[6-[1-(2-fluorophenyl)ethylamino]pyrazin-2-yl]benzimidazole-5-carbonitrile
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C20H15FN6/c1-13(15-4-2-3-5-16(15)21)25-19-10-23-11-20(26-19)27-12-24-17-7-6-14(9-22)8-18(17)27/h2-8,10-13H,1H3,(H,25,26)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.8	experimental value
7.35575	pls: PLS model of diverse drug-like compounds (Training set)
5.984438	bmlr: MLR model of diverse drug-like compounds (Training set)