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:	CHEMBL1164180
	Name:	1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C25H26ClF3N6/c1-33-8-10-34(11-9-33)23-5-2-17(14-31-23)18-13-22-24(32-15-18)30-6-7-35(22)16-19-12-20(26)3-4-21(19)25(27,28)29/h2-5,12-15H,6-11,16H2,1H3,(H,30,32)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.7	experimental value
5.360468	pls: PLS model of diverse drug-like compounds (Training set)
6.307233	bmlr: MLR model of diverse drug-like compounds (Training set)