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

Table 1

Various substituents attached to basic structure of N³-phenylpyrazinones.

Comp. No.	Series	R1	Ar	X	Y	n	IC50	pIC50	Set
1.	a			Cl	H	—	39.0	7.409	Training
2.	a			Cl	H	—	2.9	8.685	Training
3.	a			Cl	H	—	2.4	8.620	Test
4.	a			Cl	H	—	0.63	9.2	Test
5.	a			Cl	H	—	1.7	8.856	Training
6.	a			Cl	H	—	1.3	8.98	Training
7.	a			Cl	H	—	1.4	8.85	Training
8.	a			Cl	H	—	12	7.921	Test
9.	a			Cl	H	—	16	7.796	Training
10.	a			Cl	H	—	35	7.585	Training
11.	a			Cl	H	—	76	6.041	Training
12.	a			Cl	H	—	0.80	9.096	Test
13.	a			Cl	H	—	0.62	8.89	Training
14.	a			Cl	H	—	0.27	9.568	Test
15.	a			Cl	H	—	0.42	9.376	Training
16.	a			Cl	H	—	0.26	9.585	Training
17.	a			Cl	H	—	0.59	9.285	Training
18.	a			Cl	H	—	1.7	8.88	Training
19.	a			Cl	H	—	2.1	8.74	Training
20.	a			Cl	H	—	10	8.77	Training
21.	a			Cl	H	—	0.29	9.568	Training
22.	a			Cl	H	—	1.2	9.212	Training
23.	a			Cl	H	—	2.8	8.42	Training
24.	a			Cl	H	—	2.4	9.376	Training
25.	a			Cl	H	—	6.3	8.89	Training
26.	a			Cl	H	—	5.8	8.236	Test
27.	a			Cl	H	—	0.53	9.275	Training
28.	a			Cl	H	—	9.3	8.032	Training
29.	a			Cl	H	—	180	6.745	Training
30.	a			Cl	H	—	6.6	8.181	Test
31.	a			Cl	H	—	2.4	8.62	Training
32.	a			Cl	H	—	0.52	9.284	Training
33.	a			Cl	H	—	1.5	8.824	Test
34.	a			Cl	H	—	910	6.041	Training
35.	a			Cl	H	—	280	6.553	Training
36.	a			Cl	Et	—	1.5	8.824	Test
37.	a			Cl	Et	—	4.6	8.62	Training
38.	a			Cl	H	—	1.1	8.959	Training
39.	a			Cl	Et	—	3.4	7.469	Test
40.	b	Cl	—	CH2	—	1	0.62	9.207	Training
41.	b	Br	—	CH2	—	1	0.94	9.026	Test
42.	b	Br	—	O		2	19	7.722	Test
43.	a			H	H	—	150	6.824	Test
44.	a			Cl	H	—	1.8	8.745	Training
45.	a			Br	H	—	1.2	8.921	Test
46.	a			Me	H	—	3.8	8.44	Training
47.	a			C≡CN	H	—	6.7	8.25	Training
48.	a			C≡CH	H	—	5.6	8.46	Training
49.	a			C2H5	H	—	180	6.744	Test
50.	a				H	—	1200	5.921	Training