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:	CHEMBL242865
	Name:	2-[[2-(4-nitroanilino)pyrimidin-4-yl]amino]benzoic acid
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C17H13N5O4/c23-16(24)13-3-1-2-4-14(13)20-15-9-10-18-17(21-15)19-11-5-7-12(8-6-11)22(25)26/h1-10H,(H,23,24)(H2,18,19,20,21)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.8	experimental value
6.124175	pls: PLS model of diverse drug-like compounds (Training set)
7.00648	bmlr: MLR model of diverse drug-like compounds (Training set)