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:	CHEMBL2003785
	Name:	N-[(3-fluorophenyl)methyl]-7H-purin-6-amine
	Description:
	Labels:	Testing
	CAS:
	InChi Code:	InChI=1S/C12H10FN5/c13-9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.7	experimental value
5.919375	pls: PLS model of diverse drug-like compounds (Validation set)
6.849362	bmlr: MLR model of diverse drug-like compounds (Validation set)

Links to External Resources

Link	Resource description
DTXSID20217234	US EPA CompTox Dashboard