Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Rofecoxib. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 9)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PTGS2 known ✓ | P35354 | 14/20 | 0.86 |
| ▸ | PTGS1 | P23219 | 7/20 | 0.86 |
| ▸ | ABCB11 | O95342 | 1/20 | 0.86 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.86 |
| ▸ | MT-CO2 | P00403 | 1/20 | 0.86 |
| ▸ | HTR1A | P08908 | 1/20 | 0.86 |
| ▸ | ADORA3 | P0DMS8 | 1/20 | 0.86 |
| ▸ | MC4R | P32245 | 1/20 | 0.86 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.59 |
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 | |
|---|---|---|---|---|
| Rofecoxib SCHEMBL4434618 | 0.93 | PTGS2 (1.00) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL3050 | 0.93 | PTGS2 (1.00) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| SCHEMBL5858026 | 0.93 | PTGS2 (1.00) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL14163950 | 0.93 | PTGS2 (1.00) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL6598209 | 0.92 | PTGS2 (0.97) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL7860859 | 0.92 | PTGS2 (0.97) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL28953295 | 0.92 | PTGS2 (0.97) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL5120688 | 0.85 | PTGS2 (0.83) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| SCHEMBL17378057 | 0.85 | PTGS2 (1.00) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL14163949 | 0.83 | PTGS2 (0.81) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 |
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 |