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:	CHEMBL1992073
	Name:	N-(3-ethyl-4-{1,5,7,11-tetraazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl}cyclopentyl)cyclopropanesulfonamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C18H23N5O2S/c1-2-11-7-12(22-26(24,25)14-3-4-14)8-15(11)18-21-10-13-9-20-17-16(23(13)18)5-6-19-17/h5-6,9-12,14-15,19,22H,2-4,7-8H2,1H3

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7	experimental value
7.018721	pls: PLS model of diverse drug-like compounds (Training set)
7.17776	bmlr: MLR model of diverse drug-like compounds (Training set)