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:	CHEMBL1983348
	Name:	N-butyl-N-(2-cyanoethyl)-2-(1,2-dihydroindazol-3-ylidene)benzimidazole-5-carboxamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C22H22N6O/c1-2-3-12-28(13-6-11-23)22(29)15-9-10-18-19(14-15)25-21(24-18)20-16-7-4-5-8-17(16)26-27-20/h4-5,7-10,14,26-27H,2-3,6,12-13H2,1H3

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.3	experimental value
7.577104	pls: PLS model of diverse drug-like compounds (Training set)
6.606403	bmlr: MLR model of diverse drug-like compounds (Training set)