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:	CHEMBL1994808
	Name:	3-methyl-6-phenyl-1,2,4-triazine-5-carbonitrile
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C11H8N4/c1-8-13-10(7-12)11(15-14-8)9-5-3-2-4-6-9/h2-6H,1H3

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
4.1	experimental value
5.187682	pls: PLS model of diverse drug-like compounds (Training set)
4.169441	bmlr: MLR model of diverse drug-like compounds (Training set)