Table 4.
Experimental validation results for the 10 computational hits predicted as 5-HT2B ligands as a result of QSAR-based mining of the WDI chemical screening library.
| Compound ID | Chemical Stucture/Name | PubChem CID | PDSP ID | Predicted 5-HT2B Activity | Experimental Ki (nM) |
|---|---|---|---|---|---|
| 1 |
|
43922 | 14809 | Active | 2,495 |
| 2 |
|
71028 | 14807 | Active | 491 |
| 3 |
|
114709 | 14806 | Active | >10,000 |
| 4 |
|
3038495 | 14814 | Active | 33.1 |
| 5 |
|
3336 | 14821 | Active | 3,217 |
| 6 |
|
1715104 | 14815 | Active | 151.4 |
| 7 |
|
4140 | 27769 | Active | 0.8 |
| 8 |
|
195658 | 14805 | Active | 1,617 |
| 9 |
|
9909648 | 13513 | Active | 69.6 |
| 10 |
|
15940170 | 13505 | Active | 69 |