Table 2.
Twelve frequently predicted targets for DHC chemical space assessed according to selection criteria I–IV and a final selection statement.
| Candidate Target | Selection Criterion I 1 | Selection Criterion II 2 | Selection Criterion III 3 | Selection Criterion IV 4 | Selected |
|---|---|---|---|---|---|
| 17β HSD2 | n.a. 5 | 5th (CS = 3) 12th (CS = 2) |
1-ER α/β | Yes | Yes |
| 17β HSD3 | n.a. 5 | 4th (CS = 3) 7th (CS = 2) |
1-ER α/β | Yes | Yes |
| 5-LO | 4 (CS = 2) 5 (CS = 3) |
3rd (CS = 3) 3rd (CS = 3) |
1-PGDH | Yes | Yes |
| AChE | 4 (CS = 2) 5 (CS = 3) |
1st (CS = 3) 10th (CS = 2) |
n.a. 5 | No | No |
| AKR1C3 | n.a. 5 | 6th (CS = 2) | 1–AKR1B10 | Yes | Yes |
| Aromatase | 1 (CS = 2) 5 (CS = 2) 6 (CS = 2) 7 (CS = 2) 8 (CS = 2) 9 (CS = 2) |
1st (CS = 2) | 1-aromatase 1-ER α/β 1-several CYPs |
Yes | Yes |
| COX-1 | n.a. 5 | 4th (CS = 3) | 1-PGDH | Yes | Yes |
| ERα | 1 (CS = 3) 2 (CS = 2) 4 (CS = 3) 5 (CS = 3) 6 (CS = 2) 7 (CS = 2) 8 (CS = 2) |
2nd (CS = 3) 2nd (CS = 2) |
1-ER α/β | Yes | No |
| ERβ | n.a. 5 | 5th (CS = 3) 6th (CS = 2) |
1-ER α/β | Yes | No |
| NF-κB | n.a. 5 | 8th (CS = 2) | 1-NF-κB 5-NF-κB |
No | No |
| PPARγ | n.a. 5 | 9th (CS = 2) | 1-PPARγ | No | No |
| PTP1B | 6 (CS = 2) | 10th (CS = 2) | n.a. | Yes | No |
1 Targets that were predicted with high consensus scores (CSs) for compounds 1–10. 2 Most frequently predicted targets with high CSs for the DHC chemical space. 3 Prediction consistency: similar or associated targets that are being predicted or similar bioactivities that were already reported. 4 Availability of a suitable assay. 5 Not applicable. NF-κB: nuclear factor κB.