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:	CHEMBL1233887
	Name:	6-(5-methoxy-1-methylindol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C16H14N4O/c1-20-9-12(11-7-10(21-2)3-4-15(11)20)13-8-14-16(19-13)18-6-5-17-14/h3-9H,1-2H3,(H,18,19)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.3	experimental value
6.078402	pls: PLS model of diverse drug-like compounds (Training set)
6.616871	bmlr: MLR model of diverse drug-like compounds (Training set)