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:	CHEMBL1999120
	Name:	4-propan-2-yl-2,7-dihydro-1H-pyrazolo[3,4-b]pyridine-3,6-dione
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C9H11N3O2/c1-4(2)5-3-6(13)10-8-7(5)9(14)12-11-8/h3-4H,1-2H3,(H3,10,11,12,13,14)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
4.4	experimental value
3.834156	pls: PLS model of diverse drug-like compounds (Training set)
4.721175	bmlr: MLR model of diverse drug-like compounds (Training set)