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:	CHEMBL38380
	Name:	5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.7	experimental value
5.729017	pls: PLS model of diverse drug-like compounds (Training set)
5.325478	bmlr: MLR model of diverse drug-like compounds (Training set)