Table. 1 Activity of dual ligand designs 1–9 on the targets of interest
From: Automated design of multi-target ligands by generative deep learning
ID | Structure | In vitro biol. activity |
|---|---|---|
1 |
| FXR: EC50 = 0.37 µM sEH: IC50 = 4.1 µM |
2 |
| FXR: EC50 = 0.44 µM sEH: IC50 = 8.1 µM |
3 |
| FXR: 3.4-fold act. at 50 µM sEH: IC50 = 21 µM |
4 |
| FXR: EC50 = 12 µM THRβ: inactive |
5 |
| FXR: EC50 = 11 µM THRβ: inactive |
6 |
| FXR: EC50 = 1.0 µM THRβ: 5-fold act. at 15 µM |
7 |
| PPARδ: EC50 = 10 µM sEH: IC50 = 0.017 µM |
8 |
| PPARδ: 6.7-fold act. at 80 µM sEH: IC50 = 0.20 µM |
9 |
| PPARδ: 3.0-fold act. at 80 µM sEH: IC50 = 0.27 µM |
