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:	CHEMBL21156
	Name:	4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-11-ol
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.6	experimental value
7.314062	pls: PLS model of diverse drug-like compounds (Training set)
6.604399	bmlr: MLR model of diverse drug-like compounds (Training set)