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:	CHEMBL1967992
	Name:	2-(benzylamino)-4-pyridin-4-ylbenzonitrile
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C19H15N3/c20-13-18-7-6-17(16-8-10-21-11-9-16)12-19(18)22-14-15-4-2-1-3-5-15/h1-12,22H,14H2

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.1	experimental value
5.690783	pls: PLS model of diverse drug-like compounds (Training set)
6.024069	bmlr: MLR model of diverse drug-like compounds (Training set)