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:	CHEMBL1998470
	Name:	N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl]butanamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C16H15ClN4O/c1-2-4-15(22)21-14-8-10(7-13(17)20-14)12-9-19-16-11(12)5-3-6-18-16/h3,5-9H,2,4H2,1H3,(H,18,19)(H,20,21,22)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.7	experimental value
6.506421	pls: PLS model of diverse drug-like compounds (Training set)
6.559942	bmlr: MLR model of diverse drug-like compounds (Training set)