Figure 6.

Expansion of SAR in COX-2 inhibitors is enabled through applying EnCore scaffold enumeration. (a) Top Level 1 scaffold, 5-phenyl-1H-pyrazole (1), identified in the COX-2 inhibitors published by Penning et al.²⁶ (b–d) Distribution of the COX-2 pIC₅₀ values (b) from the inhibitors published originally (n = 43) and structurally related inhibitors retrieved from ChEMBL21 (n = 357); (c) grouped by generations of mutated scaffolds (n = 357); and (d) grouped by individual Level 1 scaffolds (n = 357). Numbers in pie charts correspond to compound count in each pIC₅₀ range category unless stated otherwise. Numbers in pie charts in part d correspond to compound count represented by each scaffold.