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:	CHEMBL1988692
	Name:	4-(indol-2-ylidenemethyl)-5-(propan-2-ylamino)-1,2-dihydropyrazol-3-one
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C15H16N4O/c1-9(2)16-14-12(15(20)19-18-14)8-11-7-10-5-3-4-6-13(10)17-11/h3-9H,1-2H3,(H3,16,18,19,20)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.5	experimental value
6.257758	pls: PLS model of diverse drug-like compounds (Training set)
6.447873	bmlr: MLR model of diverse drug-like compounds (Training set)