Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Valdecoxib. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PTGS2 known ✓ | P35354 | 16/20 | 0.88 |
| ▸ | PTGS1 | P23219 | 4/20 | 0.88 |
| ▸ | MT-CO2 | P00403 | 3/20 | 0.88 |
| ▸ | CA1 | P00915 | 3/20 | 0.88 |
| ▸ | CA2 | P00918 | 3/20 | 0.88 |
| ▸ | CA12 | O43570 | 2/20 | 0.88 |
| ▸ | CA9 | Q16790 | 2/20 | 0.88 |
| ▸ | CA4 | P22748 | 2/20 | 0.88 |
| ▸ | CA7 | P43166 | 2/20 | 0.88 |
| ▸ | LMNA | P02545 | 1/20 | 0.88 |
| ▸ | CA3 | P07451 | 1/20 | 0.88 |
| ▸ | ADRB2 | P07550 | 1/20 | 0.88 |
| ▸ | ADRB1 | P08588 | 1/20 | 0.88 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.88 |
| ▸ | ADORA3 | P0DMS8 | 1/20 | 0.88 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.88 |
| ▸ | ADRA2B | P18089 | 1/20 | 0.88 |
| ▸ | CA6 | P23280 | 1/20 | 0.88 |
| ▸ | SLC6A2 | P23975 | 1/20 | 0.88 |
| ▸ | PDE4A | P27815 | 1/20 | 0.88 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Valdecoxib SCHEMBL3853130 | 0.94 | PTGS2 (1.00) | PTGS2PTGS1MT-CO2CA1CA2 | |
| SCHEMBL6168344 | 0.94 | PTGS2 (1.00) | PTGS2PTGS1MT-CO2CA1CA2 | |
| Valdecoxib SCHEMBL3356 | 0.94 | PTGS2 (1.00) | PTGS2PTGS1MT-CO2CA1CA2 | |
| Valdecoxib SCHEMBL5999213 | 0.92 | PTGS2 (0.97) | PTGS2PTGS1MT-CO2CA1CA2 | |
| Valdecoxib SCHEMBL6601157 | 0.92 | PTGS2 (0.97) | PTGS2PTGS1MT-CO2CA1CA2 | |
| Valdecoxib SCHEMBL5998054 | 0.90 | PTGS2 (0.88) | PTGS2PTGS1MT-CO2CA1CA2 | |
| SCHEMBL7799111 | 0.84 | PTGS2 (0.78) | PTGS2PTGS1MT-CO2CA1CA2 | |
| SCHEMBL6170420 | 0.84 | PTGS2 (0.82) | PTGS2PTGS1MT-CO2CA1CA2 | |
| Sulfamide SCHEMBL4638912 | 0.84 | PTGS2 (0.81) | PTGS2PTGS1MT-CO2CA1CA2 | |
| Parecoxib SCHEMBL28086681 | 0.84 | PTGS2 (0.90) | PTGS2PTGS1MT-CO2CA1CA2 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1414526-A2 | ANTIANGIOGENIC COMBINATION THERAPY FOR THE TREATMENT OF CANCER | Pharmacia Corporation (US) | 2004-05-06 | — | — | EP | disclosed |
| WO-2002085459-A2 | ANTIANGIOGENIC COMBINATION THERAPY FOR THE TREATMENT OF CANCER | PHARMACIA CORPORATION (US) | 2002-10-31 | — | — | WO | disclosed |