Table 1.

Structural Clusters and pIC₅₀ Values for HCT116 within the Clusters.

Clusters 1	Training Set 2	Test Set 2	Average/Maximum pIC50 3
I—ChEMBL1078221	650	129	5.24/11.00
II—ChEMBL1078389	569	135	5.43/9.52
III—ChEMBL148968	438	105	5.42/9.60
IV—ChEMBL116081	713	200	5.83/11.51
V—ChEMBL1083086	885	208	5.32/9.26
VI—ChEMBL104408	405	119	5.80/9.31
VII—ChEMBL1090871	661	159	5.39/12.00
VIII—ChEMBL116614	626	152	5.76/9.24
IX—ChEMBL1078573	513	125	5.74/10.35
X—ChEMBL1830679	415	132	5.77/9.05

¹ Cluster number and chemical structure of the cluster centroid; ² Number of molecules; ³ Within the cluster for the training set.