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:	CHEMBL1996176
	Name:	3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C13H10N2O/c16-13-11(8-9-4-3-7-14-9)10-5-1-2-6-12(10)15-13/h1-8,14H,(H,15,16)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.3	experimental value
6.205866	pls: PLS model of diverse drug-like compounds (Training set)
5.860851	bmlr: MLR model of diverse drug-like compounds (Training set)