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 | 13/20 | 1.00 |
| ▸ | PTGS1 | P23219 | 9/20 | 1.00 |
| ▸ | ABCB11 | O95342 | 1/20 | 1.00 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 1.00 |
| ▸ | MT-CO2 | P00403 | 1/20 | 1.00 |
| ▸ | HTR1A | P08908 | 1/20 | 1.00 |
| ▸ | ADORA3 | P0DMS8 | 1/20 | 1.00 |
| ▸ | MC4R | P32245 | 1/20 | 1.00 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.69 |
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 SCHEMBL3050 | 1.00 | PTGS2 (1.00) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| SCHEMBL5858026 | 1.00 | PTGS2 (1.00) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL4434618 | 1.00 | PTGS2 (1.00) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL28953295 | 0.98 | PTGS2 (0.97) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL7860859 | 0.98 | PTGS2 (0.97) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL6598209 | 0.98 | PTGS2 (0.97) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL6598222 | 0.93 | PTGS2 (0.86) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL5120688 | 0.91 | PTGS2 (0.83) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| Rofecoxib SCHEMBL14163949 | 0.90 | PTGS2 (0.81) | PTGS2PTGS1ABCB11ALDH1A1MT-CO2 | |
| SCHEMBL13524329 | 0.89 | PTGS2 (1.00) | 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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20080138282-A1 | imaging agents for the cyclooxygenase (COX-2) enzyme using positronemission tomograpy (PET); C11 or F18 radioisotopes; inflammatory, cancer, diabetes, neurodegenerative diseases | THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) | 2008-06-12 | — | — | US | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20080138282-A1 | imaging agents for the cyclooxygenase (COX-2) enzyme using positronemission tomograpy (PET); C11 or F18 radioisotopes; inflammatory, cancer, diabetes, neurodegenerative diseases | PTGES2, PTGES, PTGS2 | PTGS2 3/4885PTGS1 5/4885ABCB11 3502/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.