Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Celecoxib. 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 | 14/20 | 0.95 |
| ▸ | PTGS1 | P23219 | 10/20 | 0.95 |
| ▸ | PDPK1 | O15530 | 7/20 | 0.95 |
| ▸ | CYP2C9 | P11712 | 3/20 | 0.95 |
| ▸ | PTGES | O14684 | 1/20 | 0.95 |
| ▸ | HDAC3 | O15379 | 1/20 | 0.95 |
| ▸ | CA12 | O43570 | 1/20 | 0.95 |
| ▸ | PDE5A | O76074 | 1/20 | 0.95 |
| ▸ | ABCB11 | O95342 | 1/20 | 0.95 |
| ▸ | MT-CO2 | P00403 | 1/20 | 0.95 |
| ▸ | CA1 | P00915 | 1/20 | 0.95 |
| ▸ | CA2 | P00918 | 1/20 | 0.95 |
| ▸ | LMNA | P02545 | 1/20 | 0.95 |
| ▸ | CA3 | P07451 | 1/20 | 0.95 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.95 |
| ▸ | ALOX5 | P09917 | 1/20 | 0.95 |
| ▸ | ADORA3 | P0DMS8 | 1/20 | 0.95 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.95 |
| ▸ | ADRB3 | P13945 | 1/20 | 0.95 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.95 |
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 | |
|---|---|---|---|---|
| Celecoxib SCHEMBL517497 | 1.00 | PTGS2 (0.95) | PTGS2PTGS1PDPK1CYP2C9PTGES | |
| Celecoxib SCHEMBL518745 | 1.00 | PTGS2 (0.95) | PTGS2PTGS1PDPK1CYP2C9PTGES | |
| Celecoxib SCHEMBL354683 | 0.99 | PTGS2 (0.98) | PTGS2PTGS1PDPK1CYP2C9PTGES | |
| Celecoxib SCHEMBL3785427 | 0.99 | PTGS2 (0.98) | PTGS2PTGS1PDPK1CYP2C9PTGES | |
| Celecoxib SCHEMBL27996021 | 0.99 | PTGS2 (0.98) | PTGS2PTGS1PDPK1CYP2C9PTGES | |
| Celecoxib SCHEMBL1983611 | 0.98 | PTGS2 (0.95) | PTGS2PTGS1PDPK1CYP2C9PTGES | |
| Celecoxib SCHEMBL3708 | 0.98 | PTGS2 (1.00) | PTGS2PTGS1PDPK1CYP2C9PTGES | |
| Celecoxib SCHEMBL3669597 | 0.98 | PTGS2 (1.00) | PTGS2PTGS1PDPK1CYP2C9PTGES | |
| Celecoxib SCHEMBL6600270 | 0.96 | PTGS2 (0.98) | PTGS2PTGS1PDPK1CYP2C9PTGES | |
| Celecoxib SCHEMBL9998656 | 0.96 | PTGS2 (0.98) | PTGS2PTGS1PDPK1CYP2C9PTGES |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2598488-A1 | HYDRATED SODIUM SALT FORM OF CELECOXIB | McNeil-PPC, Inc. (US) | 2013-06-05 | — | — | EP | disclosed |
| US-8410287-B2 | Hydrated sodium salt form of celecoxib | MCNEIL-PPC, INC. (US) | 2013-04-02 | — | — | US | disclosed |
| WO-2012016111-A1 | HYDRATED SODIUM SALT FORM OF CELECOXIB | MCNEIL-PPC, INC. (US) | 2012-02-02 | — | — | WO | disclosed |
| US-20120029205-A1 | Hydrated Sodium Salt Form of Celecoxib | MCNEIL-PPC, INC. (US) | 2012-02-02 | — | — | US | disclosed |