Table 2.
Summary of the in vitro inhibition assays performed on human recombinant cN-II in the presence of the various derivatives and docking scores obtained from molecular modelling calculation.
 | |||||
| Compound | R = | % of inhibition at 1 mM | Docking score /NHAa | NHA* | Docking score (crude) |
| 1a |  |
n.d. (precipitated) | 6.32 | 25 | 158 |
| 1b |  |
23 ± 19 | 5.91 | 27 | 159.6 |
| 1c |  |
31 ± 3 | 5.64 | 27 | 153.4 |
| 1d |  |
29 ± 13 | 5.45 | 29 | 158.2 |
| 1e |  |
36 ± 1 | 5.85 | 26 | 152.1 |
| 1f |  |
36 ± 14 | 4.71 | 33 | 155.6 |
| 1g |  |
42 ± 0.5 | 5.73 | 28 | 160.5 |
| 1h |  |
64 ± 7 | 5.96 | 26 | 155 |
| 1i |  |
60 ± 8 | 5.94 | 26 | 154.6 |
| 1j |  |
44 ± 10 | 5.68 | 26 | 147.6 |
| 1k |  |
34 ± 1 | 5.97 | 27 | 161.2 |
| 1l |  |
34 ± 0.5 | 5.85 | 27 | 157.9 |
| 1m |  |
41 ± 0.5 | 5.78 | 27 | 156 |
| 1n |  |
61 ± 9 | 7.04 | 22 | 155 |
| 1o |  |
53 ± 6 | 6.69 | 23 | 153.9 |
| 1p |  |
41 ± 6 | 7.09 | 22 | 155.9 |
| 1q |  |
57 ± 13 | 6.88 | 22 | 151.4 |
| IMPb | – | 6.56 | 23 | 150.9 | |
| UA1776 |  |
85 ± 5 | 6.64 | 22 | 146.1 |
aNumber of heavy atoms (or non-hydrogen atoms); binosine 5’-monophosphate.