Pharmacophore Modelling and 3D-QSAR Studies on N^𝟑-Phenylpyrazinones as Corticotropin-Releasing Factor 1 Receptor Antagonists

Table 5

Experimental and predicted IC₅₀ values of training set molecules based on hypothesis AADHHR.47.

Comp. No.	Experimental activity (IC50)	Predicted activity (IC50)	Fitness score	Comp. No.	Experimental activity (IC50)	Predicted activity (IC50)	Fitness score
1.	7.409	8.2	1.96	24	9.376	8.88	2.37
2.	8.685	9.02	2.14	25	8.89	9.25	1.29
5.	8.856	9.12	2.26	27	9.275	9.45	1.31
6.	8.98	9.22	1.67	28	8.032	8.32	1.46
7.	8.85	9.13	1.90	29	6.745	7.156	1.33
9.	7.796	8.14	2.01	31	8.62	8.61	1.37
10.	7.585	8.22	1.56	32	9.284	9.05	1.43
11.	6.041	7.15	1.10	34	6.041	7.44	1.31
13.	8.89	9.18	1.89	35	6.553	8.68	1.55
15.	9.376	9.22	2.48	37	8.62	9.18	2.08
16.	9.585	9.74	1.66	38	8.959	8.57	2.00
17.	9.285	9.27	1.75	40	9.207	9.56	1.92
18.	8.88	9.01	2.03	44	8.745	9.18	2.68
19.	8.74	8.82	2.01	46	8.421	8.44	2.60
20.	8.77	8.89	1.79	47	8.174	8.25	2.59
21.	9.568	9.45	1.43	48	8.252	8.46	3.00
22.	9.212	9.22	2.35	50	5.921	7.32	1.08
23.	8.42	9.16	1.25