In vitro affinity in binding to three subtypes of hARs of diverse heterocyclic derivatives identified through their high ranks in the in silico screen (structures are shown in Chart 2).

aBinding in membranes of CHO (A1 and A3ARs) or HEK293 (A2AAR) cells stably expressing a hAR subtype. Total and nonspecific binding at the A1AR determined using [3H]DPCPX in the absence and presence of 10 µM CGS15943 (N-[9-chloro-2-(2-furanyl) [1], [2], [4]triazolo[1,5-c]quinazolin-5-amine), respectively.bECFP4 Tanimoto similarity for the most structurally similar known AR ligand (Table S3).*percent inhibition at 10 µM compound concentration.**n = 1.