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:	CHEMBL2002099
	Name:	3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7	experimental value
6.915672	pls: PLS model of diverse drug-like compounds (Training set)
7.063794	bmlr: MLR model of diverse drug-like compounds (Training set)