While the docking scores for the lactones 8 and 14 were the lowest of the test set, their IC50 values (1842 and 199 nM) turned out better than predicted. The piperidinyl ring was found to be superior over the respective piperazine or azetidine alternative. Compounds 9,10 and 12 show higher affinities than their respective homologs 6-7 and 20-22. Eventually, compound 12 was selected for radiofluorination and further evaluation, because it showed the highest affinity towards P2Y12R and brain accumulation seemed possible based on good CNS MPO and BBB scores (> 4).