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:	CHEMBL2000568
	Name:	1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethanone
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C15H12N2O/c1-10(18)11-3-2-4-12(7-11)14-8-13-5-6-16-15(13)17-9-14/h2-9H,1H3,(H,16,17)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.8	experimental value
5.844753	pls: PLS model of diverse drug-like compounds (Training set)
6.228853	bmlr: MLR model of diverse drug-like compounds (Training set)