Chemo-informatics activity prediction, ligand based drug design, Molecular docking and pharmacokinetics studies of some series of 4, 6-diaryl-2-pyrimidinamine derivatives as anti-cancer agents

Bulletin of the National Research Centre

Table 1 Actual and computed pIC₅₀ values of 4,6-diaryl-2-pyrimidinamine series against HUVEC cancer cell line

S/no	pIC50	Pred pIC50	Residual
1^b	5.55	5.63	− 0.08
2^a	5.42	5.61	− 0.19
3^a	4.22	4.41	− 0.19
4^a	4.66	4.62	0.04
5^a	4.72	4.75	− 0.03
6^a	5.60	5.56	0.04
7^a	5.64	5.49	0.15
8^b	5.15	4.91	0.24
9^a	4.97	5.34	− 0.37
10^a	5.13	4.98	0.15
11^a	4.99	5.08	− 0.09
12^a	4.33	4.45	− 0.12
13^a	5.3	5.38	− 0.08
14^a	5.33	5.21	0.12
15^a	5.17	5.15	0.02
16^a	5.34	5.41	− 0.07
17^a	5.33	5.19	0.14
18^a	5.33	5.17	0.16
20^b	5.68	5.60	0.08
21^a	5.51	5.43	0.08
22^a	5.33	5.18	0.15
23^b	5.27	5.59	− 0.32
24^a	5.35	5.48	− 0.13
25^a	5.34	5.11	0.23
26^a	5.11	5.02	0.09
27^b	4.13	4.71	− 0.58
28^a	5.52	5.72	− 0.2
29^b	5.62	5.43	0.19
30^b	5.60	5.20	0.4