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:	CHEMBL1987535
	Name:	4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2-thiophen-2-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C19H20N4OS/c24-19(21-9-5-15-3-2-12-25-15)23-10-6-14(7-11-23)17-13-22-18-16(17)4-1-8-20-18/h1-4,6,8,12-13H,5,7,9-11H2,(H,20,22)(H,21,24)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.2	experimental value
6.381685	pls: PLS model of diverse drug-like compounds (Training set)
6.653844	bmlr: MLR model of diverse drug-like compounds (Training set)