We mapped these three hits back to the data points in Figure , as the arrow indicated in the upper right corner. They are in the green area, not covered by HTRF screened Novartis library, which supports again this workflow can identify new binder chemotype. Interestingly, in addition to the aggregation pattern they showed up in the map, we did notice these two compounds and the biochemically active compound PC-3 show certain structure and binding mode similarity (Figure and 9D), suggesting Structure-Activity Relationship empirically for further medicinal chemistry exploration. They also showed different binding mode to known WDR5 binding small molecules such as WM-662, Compound 1 or the Fesik lab's Compound 12 putatively, from the superimposed results of X-ray co-structures and the binding visualization by Pocket Crafter (Figure ), suggesting they are indeed novel hits. The quality analysis results for these three archived compounds are as below: Compound PC-3: LC-MS: m/z = 384.3 [M+H] + . 1 H NMR (400 MHz, methanol-d4) δ = 7.57 (s, 1H), 6.45 (d, J = 2.3 Hz, 1H), 5.02 (s, 2H), 4.24 (q, J = 3.4 Hz, 4H), 3.77 (s, 2H), 2.60 (t, J = 6.1 Hz, 2H), 2.52 (t, J = 6.0 Hz, 2H), 1.85 -1.71 (m, 4H), 1.54 (s, 6H).