Table 1 Furanone derivatives and their observed and predicted TS inhibition activities.

From: New molecular insights into the tyrosyl-tRNA synthase inhibitors: CoMFA, CoMSIA analyses and molecular docking studies


Compd.	pIC₅₀	R¹	R²	R³	Predicted Activity (CoMFA)	Residual	Predicted Activity (CoMSIA)	Residual
1	4.54	H	H		4.623	0.0867	4.28	−0.2564
2	4.14	H	H		4.574	0.4303	4.339	0.1961
3	4.06	H	H		4.494	0.4356	4.108	0.0491
4	4.27	H	H		4.477	0.2064	4.465	0.1946
5	4.45	H	H		4.875	0.4255	4.554	0.1042
6	5.21	H	H		5.465	0.2574	5.054	−0.1538
7	5.07	H	H		5.394	0.3286	4.929	−0.1365
8	4.69	H	Cl		4.867	0.1786	4.846	0.1579
9	4.61	H	Br		4.735	0.1206	4.908	0.2937
10	4.43	H	OMe		4.577	0.1509	4.091	−0.3348
11	6.21	Cl	H		6.508	0.3002	6.044	−0.1639
12	5.62	Br	H		6.467	0.847	5.809	0.1889
13^a	4.48	OMe	H		4.341	−0.139	4.854	0.37
14	4.59	H	OH		4.996	0.4039	4.593	0.0012
15	7.00	OH	H		6.941	−0.059	7.002	0.002

		R ⁴	R ⁵
16	4.07	H			4.321	0.2486	4.385	0.3125
17	4.32	H			4.4	0.0798	4.344	0.0235
18	4.39	H			4.527	0.1403	4.237	−0.1497
19	4.89	H			5.154	0.2609	4.828	−0.0652
20^a	4.59	H			5.163	0.5782	4.387	−0.198
21	4.75	H			4.643	−0.1088	4.811	0.0589
22^a	4.78	H			4.497	−0.2781	4.668	−0.1065
23	4.00	H			4.175	0.1754	4.619	0.6192
24	4.25	H			4.659	0.4138	4.428	0.1825
25^a	4.74	H			4.821	0.081	4.901	0.161
26	4.38	H			4.595	0.2121	4.276	−0.1069
27	4.19	H			4.322	0.1329	3.974	−0.2149
28	5.09	H			5.268	0.1764	4.811	−0.2807
29	5.37	H			5.378	0.0115	5.301	−0.0653
30	4.95	H			5.083	0.1322	5.229	−0.0549
31^a	4.78	H			4.501	−0.2811	4.879	0.1291
32^a	5.28	H			4.3	−0.9839	4.41	−0.8744
33	4.48	H			4.96	0.4838	4.839	0.3631
34	4.30	H			4.744	0.4447	4.242	−0.057
35	4.12	H			4.598	0.4745	4.142	0.0189
36^a	5.17	H			5.102	−0.068	4.788	−0.3820
37	4.03	H			4.226	0.1975	3.845	−0.1834
38	4.32	H			4.3	−0.0183	4.021	−0.2969
39	4.00	H			4.41	0.4101	4.129	0.1291
40	4.08	H			4.352	0.2754	4.147	0.0705
41	5.96	Cl			6.069	0.1103	5.549	−0.4096
42	5.46	Cl			5.663	0.2067	5.561	0.1046
43	5.10	Cl			5.253	0.1505	5.086	−0.0163
44	5.24	Cl			5.449	0.2049	5.318	0.0736
45	5.03	Cl			5.471	0.4393	5.293	0.2619
46^a	4.78	Cl			5.265	0.4874	4.973	0.1956
47	6.05	Cl			6.085	0.0396	5.773	−0.273
48	4.75	H			5.065	0.3153	4.879	0.1291
49	5.13	H			5.348	0.2228	4.903	−0.2223
50	5.06	H			5.162	0.106	4.875	−0.1803
51	4.00	H			4.223	0.2232	4.036	0.0357
52	4.75	H			5.065	0.3153	4.879	0.1291

^aTest set molecules.

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Table 1 Furanone derivatives and their observed and predicted TS inhibition activities.

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