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:	CHEMBL1985042
	Name:	4-methyl-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C13H11N3O2/c1-8-7-10(17)14-12-11(8)13(18)16(15-12)9-5-3-2-4-6-9/h2-7H,1H3,(H2,14,15,17)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
4.4	experimental value
4.701875	pls: PLS model of diverse drug-like compounds (Training set)
5.630806	bmlr: MLR model of diverse drug-like compounds (Training set)