Table 2.

Experimental and predicted values of pIC₅₀ obtained with the best CoMFA and CoMSIA models, in HCT116 cells.

Compound	QSAR Set	IC50 μg/mL	Experimental pIC50	CoMFA Model		CoMSIA Model
				Predicted pIC50	Residual	Predicted pIC50	Residual
8a	training	17.80	−1.25	−1.283	0.033	−1.262	0.033
8b	training	21.01	−1.32	−1.287	−0.033	−1.230	−0.033
8c	training	30.12	−1.48	−1.435	−0.045	−1.577	0.097
8d	training	27.75	−1.44	−1.421	0.019	−1.593	0.153
8e	training	35.03	−1.54	−1.524	−0.016	−1.536	−0.004
8f	training	98.43	−1.99	−2.009	0.019	−1.974	0.019
8g	training	86.49	−1.94	−1.976	0.036	−2.054	0.036
8h	training	100.38	−2.00	−2.023	0.023	−1.787	0.023