Table 5 Experimental, predicted bioactivity, residual and residual standardized of BBR analogues
From: QSAR studies of BBR analogues against coxsackievirus B1
| |||||
|---|---|---|---|---|---|
Name | R | Experimental Bioactivity (pIC50) | Predicted Bioactivity (pIC50) | Residual | Residual Standardized |
1 | O(CH2)3NHCOOC(CH3)3 | 5.644 | 5.638663 | − 0.00534 | − 0.05019 |
2* | O(CH2)5NHCOOC(CH3)3 | 5.4225 | 5.318554 | − 0.10395 | − 0.50613 |
3 | (O(CH2)2)2NHCOOC(CH3)3 | 5.2628 | 5.170948 | − 0.09185 | − 0.86368 |
5 | O(CH2)3NH2·HCl | 4.9066 | 5.132991 | 0.226391 | 2.128732 |
6 | O(CH2)5NH2·HCl | 4.8665 | 5.01192 | 0.14542 | 1.367365 |
7 | (O(CH2)2)2NH2·HCl | 5.1918 | 5.051543 | − 0.14026 | − 1.31882 |
8* | (O(CH2)2)3NH2·HCl | 5.2984 | 5.34893 | 0.05053 | 0.391335 |
9 | O(CH2)3NHCOOC(CH3)3 | 5.5058 | 5.475153 | − 0.03065 | − 0.28817 |
10 | O(CH2)5NHCOOC(CH3)3 | 5.5918 | 5.607187 | 0.015387 | 0.144679 |
11 | (O(CH2)2)2NHCOOC(CH3)3 | 4.8665 | 4.750709 | − 0.11579 | − 1.08877 |
12* | (O(CH2)2)3NHCOOC(CH3)3 | 5.2097 | 5.132467 | − 0.07723 | − 0.35094 |
13 | O(CH2)3NH2·HCl | 4.983 | 5.060707 | 0.077707 | 0.730668 |
14 | O(CH2)5NH2·HCl | 5.2182 | 5.136946 | − 0.08125 | − 0.76403 |
15* | (O(CH2)2)2NH2·HCl | 5.3019 | 5.092574 | − 0.20933 | − 1.11837 |
16* | (O(CH2)2)3NH2·HCl | 5.0353 | 4.919308 | − 0.11599 | − 0.57612 |
17 | O(CH2)3NHCOOC(CH3)3 | 4.6799 | 4.74184 | 0.06194 | 0.582418 |
18 | O(CH2)5NHCOOC(CH3)3 | 4.9626 | 4.93963 | − 0.02297 | − 0.21598 |
20 | (O(CH2)2)3NHCOOC(CH3)3 | 4.3925 | 4.398617 | 0.006117 | 0.05752 |
21 | O(CH2)3NH2·HCl | 5.0353 | 5.003284 | − 0.03202 | − 0.30105 |
22 | O(CH2)5NH2·HCl | 4.9066 | 5.004039 | 0.097439 | 0.916206 |
23* | (O(CH2)2)2NH2·HCl | 4.5406 | 4.861289 | 0.320689 | 1.960902 |
24 | (O(CH2)2)3NH2·HCl | 4.8268 | 4.898555 | 0.071755 | 0.674702 |
25 | O(CH2)3NH2·HCl | 5.1681 | 4.98607 | − 0.18203 | − 1.71161 |
28* | (O(CH2)2)3NH2·HCl | 5.1662 | 5.18368 | 0.01748 | 0.199323 |
