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Table 1 Four positions considered for attachment of Amine hydrochlorides to BBR core and experimental bioactivity (Zeng et al. Jan 2020)

From: QSAR studies of BBR analogues against coxsackievirus B1

Name R IC50 (µM) Experimental Bioactivity (pIC50)
1 O(CH2)3NHCOOC(CH3)3 2.27 ± 0.24 5.644
2 O(CH2)5NHCOOC(CH3)3 3.78 ± 0.78 5.4225
3 (O(CH2)2)2NHCOOC(CH3)3 5.46 ± 0.69 5.2628
4 (O(CH2)2)3NHCOOC(CH3)3 2.32 ± 0.20
5 O(CH2)3NH2·HCl 12.4 ± 1.58 4.9066
6 O(CH2)5NH2·HCl 13.6 ± 1.58 4.8665
7 (O(CH2)2)2NH2·HCl 6.43 ± 1.00 5.1918
8 (O(CH2)2)3NH2·HCl 5.03 ± 0.81 5.2984
9 O(CH2)3NHCOOC(CH3)3 3.12 ± 0.32 5.5058
10 O(CH2)5NHCOOC(CH3)3 2.56 ± 0.49 5.5918
11 (O(CH2)2)2NHCOOC(CH3)3 13.6 ± 1.58 4.8665
12 (O(CH2)2)3NHCOOC(CH3)3 6.17 ± 0.82 5.2097
13 O(CH2)3NH2·HCl 10.4 ± 1.2 4.983
14 O(CH2)5NH2·HCl 6.05 ± 1.34 5.2182
15 (O(CH2)2)2NH2·HCl 4.99 ± 0.86 5.3019
16 (O(CH2)2)3NH2·HCl 9.22 ± 1.36 5.0353
17 O(CH2)3NHCOOC(CH3)3 20.9 ± 2.08 4.6799
18 O(CH2)5NHCOOC(CH3)3 10.9 ± 1.05 4.9626
19 (O(CH2)2)2NHCOOC(CH3)3 32.6 ± 3.15
20 (O(CH2)2)3NHCOOC(CH3)3 40.5 ± 5.27 4.3925
21 O(CH2)3NH2·HCl 9.22 ± 1.36 5.0353
22 O(CH2)5NH2·HCl 12.4 ± 1.58 4.9066
23 (O(CH2)2)2NH2·HCl 28.8 ± 4.21 4.5406
24 (O(CH2)2)3NH2·HCl 14.9 ± 1.82 4.8268
25 O(CH2)3NH2·HCl 6.79 ± 0.72 5.1681
26 O(CH2)5NH2·HCl 13.6 ± 1.58
27 (O(CH2)2)2NH2·HCl 15.8 ± 1.32
28 (O(CH2)2)3NH2·HCl 6.82 ± 0.73 5.1662