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:	CHEMBL1991410
	Name:	N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl]-2,6-difluorobenzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C19H11ClF2N4O/c20-15-7-10(12-9-24-18-11(12)3-2-6-23-18)8-16(25-15)26-19(27)17-13(21)4-1-5-14(17)22/h1-9H,(H,23,24)(H,25,26,27)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.7	experimental value
6.019775	pls: PLS model of diverse drug-like compounds (Training set)
7.127421	bmlr: MLR model of diverse drug-like compounds (Training set)