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:	CHEMBL2001613
	Name:	5-bromo-1,2-dihydroindazol-3-one
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)7(11)10-9-6/h1-3H,(H2,9,10,11)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.4	experimental value
5.310356	pls: PLS model of diverse drug-like compounds (Training set)
4.85286	bmlr: MLR model of diverse drug-like compounds (Training set)