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:	CHEMBL1991078
	Name:	N-[5-(1-benzyltriazol-4-yl)-1H-indazol-3-yl]-3,4-dimethoxybenzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C25H22N6O3/c1-33-22-11-9-18(13-23(22)34-2)25(32)26-24-19-12-17(8-10-20(19)27-29-24)21-15-31(30-28-21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H2,26,27,29,32)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.3	experimental value
6.364778	pls: PLS model of diverse drug-like compounds (Training set)
6.172236	bmlr: MLR model of diverse drug-like compounds (Training set)