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:	CHEMBL189963
	Name:	6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.6	experimental value
5.455482	pls: PLS model of diverse drug-like compounds (Training set)
6.677586	bmlr: MLR model of diverse drug-like compounds (Training set)