Ligand-based drug design of quinazolin-4(3H)-ones as breast cancer inhibitors using QSAR modeling, molecular docking, and pharmacological profiling

Journal of the Egyptian National Cancer Institute

Table 3 Structures, experimental, predicted activities and residuals of Quinazolin-4-one derivatives against MCF-7 breast cancer cell line

S/NO	STRUCTURE	Exp pIC₅₀	Pred Pic₅₀	Residual
1		3.90	4.07	-0.17
2		3.95	3.83	0.12
3		4.80	4.67	0.13
4		5.18	5.19	-0.01
5		4.25	4.36	-0.11
6		4.36	4.34	0.02
7		4.53	4.55	-0.02
8		4.51	4.43	0.08
9^a		3.93	4.08	-0.15
10		3.94	4.05	-0.11
11		4.60	4.72	-0.12
12		4.80	4.66	0.14
13		4.52	4.47	0.05
14		4.20	4.31	-0.11
15^a		4.95	5.23	-0.28
16		4.79	4.94	-0.15
17^a		5.22	5.02	0.20
18^a		5.04	4.89	0.15
19		5.52	5.34	0.18
20		4.92	4.93	-0.01
21		4.92	4.90	0.02
22		4.63	4.56	0.07
23		4.85	4.99	-0.14
24^a		5.04	4.70	0.34
25		4.95	4.91	0.04
26		4.74	4.68	0.06
27		4.63	4.76	-0.05
28		4.65	4.68	-0.03
29^a		4.30	4.11	0.19
30		4.30	4.09	0.21
31^a		4.00	4.03	-0.03
32		4.30	4.30	0.00
33^a		4.30	4.33	-0.03
34^a		4.00	4.41	-0.41
35^a		4.30	4.19	0.11
	DOROXUBUCIN	5.35