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:	CHEMBL1988805
	Name:	2-amino-3-(1,3-thiazol-2-yl)benzimidazole-5-carbonitrile
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C11H7N5S/c12-6-7-1-2-8-9(5-7)16(10(13)15-8)11-14-3-4-17-11/h1-5H,(H2,13,15)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.6	experimental value
5.438199	pls: PLS model of diverse drug-like compounds (Training set)
6.157511	bmlr: MLR model of diverse drug-like compounds (Training set)