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 |
