. Author manuscript; available in PMC: 2024 Jan 17.

Published in final edited form as: Biomed Pharmacother. 2023 Dec 20;170:116037. doi: 10.1016/j.biopha.2023.116037

Table 1.

Hit to lead validation results.

Compound Number	Enzyme Inhibition IC₅₀ (μM)	3D Cytotoxicity IC₅₀ (μM)			EMT Reversal	GFP IC₅₀ (μM)	RFP EC_(2-fold)	CSC Stemness IC₅₀ (μM)	Microsomal Stability t_1/2 (min)
Compound Number	Enzyme Inhibition IC₅₀ (μM)	SW620	SW480	HCT116	EMT Reversal	GFP IC₅₀ (μM)	RFP EC_(2-fold)	CSC Stemness IC₅₀ (μM)	Human	Mouse
6.0	3.33	3.04	3.23	5.94	Full	2.69	22.9	1.09	-	67.16
8	2.76	19.3	14.3	10.6	Partial	> 40	13.3	13.10	9.95	7.92
9	4.61	28.3	15.7	19.9	Partial	> 40	8.3	8.34	103.47	101.99
10	2.29	29.7	34.1	27.3	Partial	> 40	35.4	12.80	6.06	6.13
11	4.57	3.31	1.73	5.86	Full	8.5	9.5	0.34	96.59	108.49
12	7.97	> 40	-	-	Partial	> 40	38.5	-	-	-
13	1.33	> 40	-	-	Partial	> 40	> 40	-	-	-
14	5.00	> 40	-	-	Partial	> 40	23.6	-	-	-
15	6.15	> 40	-	-	Partial	>40	10.0	-	-	-
16	5.53	> 40	-	-	Partial	>40	29.3	-	-	-
17	4.30	> 40	-	-	Partial	> 40	> 40	-	-	-
18	4.35	> 40	-	-	Partial	>40	> 40	-	-	-
19	4.03	> 40	-	-	Partial	>40	30.2	-	-	-
20	8.33	> 40	-	-	Partial	28.2	>40	-	-	-
21	3.30	> 40	-	-	Partial	>40	> 40	-	-	-
22	2.90	> 40	-	-	Partial	>40	> 40	-	-	-
23	2.40	> 40	-	-	Partial	>40	> 40	-	-	-
24	8.67	> 40	-	-	No	> 40	>40	-	-	-
25	13.13	> 40	-	-	No	> 40	>40	-	-	-
26	6.50	> 40	-	-	No	> 40	>40	-	-	-
27	3.80	> 40	-	-	No	>40	.40	-	-	-
28	4.90	> 40	-	-	No	>40	>40	-	-	-
29	7.20	> 40	-	-	No	>40	>40	-	-	-
30	7.17	—	-	-	-	-	-	-	-	-
31	8.15	-	-	-	-	-	-	-	-	-
32	> 20	-	-	-	-	-	-	-	-	-
33	> 20	-	-	-	-	-	-	-	-	-
34	> 20	-	-	-	-	-	-	-	-	-
35	> 20	-	-	-	-	-	-	-	-	-
36	> 20	-	-	-	-	-	-	-	-	-

CHDILi 6.0 is a lead pharmacophore and reference compound (green), a dash indicates the experiment was not performed for that compound.