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:	CHEMBL1994555
	Name:	1-[4-(7-ethyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]ethanone
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C16H15N3O/c1-3-13-14(19-16-15(13)17-8-9-18-16)12-6-4-11(5-7-12)10(2)20/h4-9H,3H2,1-2H3,(H,18,19)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.7	experimental value
5.809377	pls: PLS model of diverse drug-like compounds (Training set)
6.287599	bmlr: MLR model of diverse drug-like compounds (Training set)