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:	CHEMBL461876
	Name:	2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
	Description:
	Labels:	Testing
	CAS:
	InChi Code:	InChI=1S/C26H27FN8O3/c1-34(2)13-21(36)35-10-8-14-11-20(38-3)18(12-19(14)35)31-26-32-24-15(7-9-29-24)25(33-26)30-17-6-4-5-16(27)22(17)23(28)37/h4-7,9,11-12H,8,10,13H2,1-3H3,(H2,28,37)(H3,29,30,31,32,33)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
8.1	experimental value
9.1396	pls: PLS model of diverse drug-like compounds (Validation set)
7.480837	bmlr: MLR model of diverse drug-like compounds (Validation set)