Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of (R)-Ibuprophen. 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 | |
|---|---|---|---|---|
| ▸ | PTGS1 known ✓ | P23219 | 5/20 | 0.66 |
| ▸ | PTGS2 known ✓ | P35354 | 5/20 | 0.66 |
| ▸ | THRB | P10828 | 1/20 | 0.73 |
| ▸ | CXCR1 | P25024 | 3/20 | 0.66 |
| ▸ | CXCR2 | P25025 | 3/20 | 0.66 |
| ▸ | LMNA | P02545 | 2/20 | 0.66 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.66 |
| ▸ | AKR1C3 | P42330 | 2/20 | 0.66 |
| ▸ | ALOX5 | P09917 | 2/20 | 0.66 |
| ▸ | ALB | P02768 | 1/20 | 0.66 |
| ▸ | ESR1 | P03372 | 1/20 | 0.66 |
| ▸ | RARB | P10826 | 1/20 | 0.66 |
| ▸ | ADRB3 | P13945 | 1/20 | 0.66 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.66 |
| ▸ | HTR2A | P28223 | 1/20 | 0.66 |
| ▸ | NR1I3 | Q14994 | 1/20 | 0.66 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.66 |
| ▸ | CXCL8 | P10145 | 1/20 | 0.66 |
| ▸ | TSHR | P16473 | 1/20 | 0.66 |
| ▸ | AKR1C2 | P52895 | 1/20 | 0.66 |
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 | |
|---|---|---|---|---|
| Dexibuprofen SCHEMBL8733957 | 1.00 | THRB (0.73) | THRBPTGS1PTGS2CXCR1CXCR2 | |
| Ibuprofen SCHEMBL44617 | 1.00 | THRB (0.73) | THRBPTGS1PTGS2CXCR1CXCR2 | |
| (R)-Ibuprophen SCHEMBL29696062 | 1.00 | THRB (0.73) | THRBPTGS1PTGS2CXCR1CXCR2 | |
| Ibuprofen SCHEMBL44616 | 1.00 | THRB (0.73) | THRBPTGS1PTGS2CXCR1CXCR2 | |
| Dexibuprofen SCHEMBL875767 | 1.00 | THRB (0.73) | THRBPTGS1PTGS2CXCR1CXCR2 | |
| Ibuprofen SCHEMBL8902943 | 0.99 | THRB (0.72) | THRBPTGS1PTGS2CXCR1CXCR2 | |
| Ibuprofen SCHEMBL8902948 | 0.99 | THRB (0.72) | THRBPTGS1PTGS2CXCR1CXCR2 | |
| Dexibuprofen SCHEMBL379398 | 0.99 | THRB (0.72) | THRBPTGS1PTGS2CXCR1CXCR2 | |
| Lysine SCHEMBL11276603 | 0.92 | THRB (0.71) | THRBPTGS1PTGS2CXCR1CXCR2 | |
| Ibuprofen SCHEMBL20775003 | 0.86 | PTGS1 (0.64) | THRBPTGS1PTGS2CXCR1CXCR2 |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0663839-A4 | IBUPROFEN-H 2? ANTAGONIST COMBINATIONS. | MERCK & CO INC (US) | 1998-06-03 | — | — | EP | disclosed |
| EP-0663819-A4 | IBUPROFEN-CAFFEINE COMBINATIONS. | MERCK & CO INC (US) | 1998-05-27 | — | — | EP | disclosed |
| EP-0663839-A1 | IBUPROFEN-H 2? ANTAGONIST COMBINATIONS | MERCK & CO. INC. (US) | 1995-07-26 | — | — | EP | disclosed |
| EP-0663819-A1 | IBUPROFEN-CAFFEINE COMBINATIONS | MERCK & CO. INC. (US) | 1995-07-26 | — | — | EP | disclosed |
| WO-1994007541-A1 | IBUPROFEN-H2 ANTAGONIST COMBINATIONS | MERCK & CO., INC. (US) | 1994-04-14 | — | — | WO | disclosed |
| WO-1994007471-A1 | IBUPROFEN-CAFFEINE COMBINATIONS | MERCK & CO., INC. (US) | 1994-04-14 | — | — | WO | disclosed |
| WO-1994003209-A1 | DEXIBUPROFEN/ANTACID/SIMETHICONE COMBINATIONS | MERCK & CO., INC. (US) | 1994-02-17 | — | — | WO | disclosed |