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:	CHEMBL2002992
	Name:	4-(1-aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C16H22N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h6-12H,2-5,17H2,1H3,(H2,18,19,20,21)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.7	experimental value
7.341521	pls: PLS model of diverse drug-like compounds (Training set)
6.495196	bmlr: MLR model of diverse drug-like compounds (Training set)