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:	CHEMBL1970340
	Name:	3-(3-amino-1,2-benzoxazol-4-yl)phenol
	Description:
	Labels:	Testing
	CAS:
	InChi Code:	InChI=1S/C13H10N2O2/c14-13-12-10(5-2-6-11(12)17-15-13)8-3-1-4-9(16)7-8/h1-7,16H,(H2,14,15)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.5	experimental value
6.056728	pls: PLS model of diverse drug-like compounds (Validation set)
5.257837	bmlr: MLR model of diverse drug-like compounds (Validation set)