Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Acetic Acid. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | GRIK1 | P39086 | 1/20 | 0.51 |
| ▸ | GRIK2 | Q13002 | 1/20 | 0.51 |
| ▸ | PYGL | P06737 | 11/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.47 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.47 |
| ▸ | RECQL | P46063 | 1/20 | 0.47 |
| ▸ | PTGS2 | P35354 | 1/20 | 0.44 |
| ▸ | CHAT | P28329 | 1/20 | 0.42 |
| ▸ | GUSB | P08236 | 1/20 | 0.42 |
| ▸ | GPR183 | P32249 | 1/20 | 0.42 |
| ▸ | DHODH | Q02127 | 1/20 | 0.42 |
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 | |
|---|---|---|---|---|
| SCHEMBL2004806 | 0.89 | ALDH1A1 (0.57) | GRIK1GRIK2PYGLALDH1A1CYP3A4 | |
| SCHEMBL3743993 | 0.89 | ALDH1A1 (0.57) | GRIK1GRIK2PYGLALDH1A1CYP3A4 | |
| SCHEMBL8828320 | 0.79 | PAM (0.56) | GRIK1GRIK2PYGLALDH1A1PTGS2 | |
| SCHEMBL8828326 | 0.79 | PAM (0.56) | GRIK1GRIK2PYGLALDH1A1PTGS2 | |
| SCHEMBL6974962 | 0.78 | PYGL (0.48) | GRIK1GRIK2PYGLALDH1A1PTGS2 | |
| SCHEMBL6974960 | 0.78 | PYGL (0.48) | GRIK1GRIK2PYGLALDH1A1PTGS2 | |
| SCHEMBL18906796 | 0.77 | ALDH1A1 (0.52) | GRIK1GRIK2PYGLALDH1A1CYP3A4 | |
| SCHEMBL9492222 | 0.77 | PYGL (0.46) | GRIK1GRIK2PYGLALDH1A1PTGS2 | |
| SCHEMBL28581555 | 0.77 | ALDH1A1 (0.52) | GRIK1GRIK2PYGLALDH1A1CYP3A4 | |
| SCHEMBL8063786 | 0.77 | GRIK1 (0.51) | GRIK1GRIK2PYGLALDH1A1PTGS2 |
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 13 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0934271-B1 | SUBSTITUTED ARYLALKYLAMINES AS NEUROKININ ANTAGONISTS | SCHERING CORP (US) | 2003-09-03 | — | — | EP | disclosed |
| EP-0848706-B1 | SUBSTITUTED BENZENE-FUSED HETEROCYCLICS AS NEUROKININ ANTAGONISTS | SCHERING CORP (US) | 2003-02-05 | — | — | EP | disclosed |
| EP-0823896-B1 | SUBSTITUTED OXIMES, HYDRAZONES AND OLEFINS AS NEUROKININ ANTAGONISTS | SCHERING CORP (US) | 2001-07-11 | — | — | EP | disclosed |
| EP-0934271-A1 | SUBSTITUTED ARYLALKYLAMINES AS NEUROKININ ANTAGONISTS | SCHERING CORPORATION (US) | 1999-08-11 | — | — | EP | disclosed |
| US-5840725-A | Substituted oximes, hydrazones and olefins as neurokinin antagonists | SCHERING CORPORATION (US) | 1998-11-24 | — | — | US | disclosed |
| US-5789422-A | PIPERIDINYL COMPOUNDS, TREATMENT OF ASTHMA, COUGH, MIGRAINE, CROHN*S DISEASE, ANTIINFLAMMATORY AGENTS | SCHERING CORPORATION (US) | 1998-08-04 | — | — | US | disclosed |
| EP-0848706-A1 | SUBSTITUTED BENZENE-FUSED HETERO- AND CARBOCYCLICS AS NEUROKININ ANTAGONISTS | SCHERING CORPORATION (US) | 1998-06-24 | — | — | EP | disclosed |
| WO-1998018761-A1 | SUBSTITUTED ARYLALKYLAMINES AS NEUROKININ ANTAGONISTS | SCHERING CORPORATION (US) | 1998-05-07 | — | — | WO | disclosed |
| EP-0823896-A1 | SUBSTITUTED OXIMES, HYDRAZONES AND OLEFINS AS NEUROKININ ANTAGONISTS | SCHERING CORPORATION (US) | 1998-02-18 | — | — | EP | disclosed |
| US-5696267-A | ANTIHISTAMINES; ANTIINFLAMMATORY AGENTS; GASTROINTESTINAL DISORDERS | SCHERING CORPORATION (US) | 1997-12-09 | — | — | US | disclosed |
| US-5691362-A | ANTIHISTAMINES, BRONCHODILATORS, ANTIINFLAMMATORY AGENTS, GASTROINTESTINAL DISORDERS | SCHERING-PLOUGH CORPORATION (US) | 1997-11-25 | — | — | US | disclosed |
| WO-1996039383-A1 | SUBSTITUTED BENZENE-FUSED HETERO- AND CARBOCYCLICS AS NEUROKININ ANTAGONISTS | SCHERING CORPORATION (US) | 1996-12-12 | — | — | WO | disclosed |
| WO-1996034857-A1 | SUBSTITUTED OXIMES, HYDRAZONES AND OLEFINS AS NEUROKININ ANTAGONISTS | SCHERING CORPORATION (US) | 1996-11-07 | — | — | WO | disclosed |