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:	CHEMBL1976420
	Name:	2-[4-(7-ethyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl]propan-2-ol
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C17H19N3O/c1-4-13-14(20-16-15(13)18-9-10-19-16)11-5-7-12(8-6-11)17(2,3)21/h5-10,21H,4H2,1-3H3,(H,19,20)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.2	experimental value
6.255976	pls: PLS model of diverse drug-like compounds (Training set)
6.340862	bmlr: MLR model of diverse drug-like compounds (Training set)