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:	CHEMBL1976040
	Name:	1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.4	experimental value
6.272807	pls: PLS model of diverse drug-like compounds (Training set)
7.109689	bmlr: MLR model of diverse drug-like compounds (Training set)