Combined 3D QSAR Based Virtual Screening and Molecular Docking Study of Some Selected PDK-1 Kinase Inhibitors

Table 4

Experimental biological data and estimated IC₅₀ of test set molecules based on pharmacophore model Hypo1.

Compound no	IC50 (nM)		Error	Uncertainty	Fit value
	Experimental	Expected
Compound_22	6	1.3	−4.6	2	8.87
Compound_23	47	5.2	−9.0	2	8.26
Compound_24	14	6.8	−2.0	2	8.14
Compound_25	6	11.9	+1.8	2	7.89
Compound_26	6	13.3	+2.2	2	7.85
Compound_27	8	15.9	+1.9	2	7.78
Compound_28	18	20.6	+1.4	2	7.66
Compound_29	3	46.8	+15.6	2	7.30
Compound_30	283	49.0	−5.8	2	7.29
Compound_31	17	62.2	+3.6	2	7.18
Compound_32	6	63.9	+10.5	2	7.17
Compound_33	13	71.0	+5.5	2	7.13
Compound_34	8	121.3	+15.2	2	6.89
Compound_35	144	159.2	+1.1	2	6.79
Compound_36	142	163.7	+1.1	2	6.76
Compound_37	57	166.9	+2.9	2	6.75
Compound_38	8	169.0	+21.1	2	6.75
Compound_39	65	173.1	+2.7	2	6.74
Compound_40	6,923	173.4	−39.9	2	6.74
Compound_41	35	173.7	+4.9	2	6.74
Compound_42	51	174.9	+3.4	2	6.73
Compound_43	43	176.8	+4.1	2	6.73
Compound_44	30	238.0	+7.9	2	6.60
Compound_45	70	264.1	+3.8	2	6.56
Compound_46	74	308.3	+4.2	2	6.49
Compound_47	2,033	332.1	+6.1	2	6.46
Compound_48	270	604.6	+2.2	2	6.20
Compound_49	200	604.6	+3.0	2	6.19
Compound_50	2,120	1,063.9	−1.9	2	5.95
Compound_51	60	1,070.4	+17.8	2	5.95
Compound_52	66	1,084.5	+16.4	2	5.94
Compound_53	290	3,107.8	+10.7	2	5.48
Compound_54	1,864	4,488.0	+2.4	2	5.33
Compound_55	580	6,336.0	+10.9	2	5.18
Compound_56	2,490	9,421.4	+3.8	2	5.00
Compound_57	15,000	19,013.5	+1.3	2	4.70
Compound_58	32,000	21,429.9	−1.5	2	4.65
Compound_59	38,000	21,429.8	−1.8	2	4.65
Compound_60	18,000	21,429.7	−1.2	2	4.65
Compound_61	32,000	21,430.2	−1.5	2	4.65
Compound_62	42,000	21,430.7	−1.9	2	4.65
Compound_63	32,000	21,430.9	−1.5	2	4.65
Compound_64	23,000	21,433.3	−1.1	2	4.65
Compound_65	15,000	21,434.2	−1.4	2	4.65
Compound_66	18,000	21,435.1	+1.2	2	4.65
Compound_67	22,000	21,436.7	−1.0	2	4.65
Compound_68	24,000	21,444.1	−1.1	2	4.65
Compound_69	21,000	21,446.6	+1.0	2	4.65
Compound_70	12,000	21,449.9	+1.8	2	4.65
Compound_71	42,000	21,453.4	+1.3	2	4.65
Compound_72	17,000	21,454.8	+1.3	2	4.65
Compound_73	16,000	21,493.5	+1.3	2	4.64
Compound_74	34,000	21,538.8	+1.6	2	4.64
Compound_75	18,000	21,619.6	+1.2	2	4.64
Compound_76	12,000	24,152.4	+2.0	2	4.59
Compound_77	40,000	24,273.3	−1.6	2	4.59
Compound_78	14,000	25,463.7	+1.8	2	4.57
Compound_79	45,000	30,669.3	−1.5	2	4.49
Compound_80	16,000	39,286.2	+2.4	2	4.38
Compound_81	40,000	46,181.3	+1.1	2	4.31
Compound_82	25,000	48,798.6	+1.9	2	4.29
Compound_83	34,000	80,163.1	+2.3	2	4.07