Table 2.

A comparison of three known CXCR3 active compounds proposed by Meyer et al. and a biased CXCR3 ligand with the most similar compounds present in Enamine’s Hit Locator Library. The common substructure of all six compounds is presented in the last row.

Known CXCR3 Antagonists
ACT-672125 Predicted activity range: 7–8 Predicted binding affinity: −11.570 (receptor conformation—Z1167188972)	ACT-660602 Predicted activity range: 8–10 Predicted binding affinity: −10.930 (receptor conformation—Z1510954688)		ACT-777991 Predicted activity range: 7–8 Predicted binding affinity: −9.065 (receptor conformation—Z107207944)
Enamine HLL
Z2755039307 Predicted activity range: 7–8 Predicted binding affinity: −6.503 In 63.3% of top NN predictions (20.9% top predictions in the 7–8 activity range)	Z2755039304 Predicted activity range: 7–8 Predicted binding affinity: −7.403 In 66.5% of top NN predictions (29.9% top predictions in the 7–8 activity range)		Z1695828968 Predicted activity range: 9–above Predicted binding affinity: −7.081 In 18.6% of top NN predictions (72.5% top predictions in the 9–above activity range)
Common Substructure
Known biased CXCR3 small-molecule ligand VUF10661 Predicted activity range: 8–9 Predicted binding affinity: −10.690 (the best receptor conformation—Z2233592864)		Enamine HLL Z364673996 Predicted activity range: 8–9 In 26.2% of top NN predictions (2.0% top predictions in the 8–9 activity range) Z1128741153 Predicted activity range: 9–above In 19.0% of top NN predictions (74.4% top predictions in the 9–above activity range) Z422692598 Predicted activity range: 8–9 In 36.7% of top NN predictions (36.5% top predictions in the 8–9 activity range)
Common Substructure