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 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP1A2 | P05177 | 2/20 | 0.56 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.56 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.56 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.56 |
| ▸ | AKR1B1 | P15121 | 2/20 | 0.55 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.48 |
| ▸ | PTGS2 | P35354 | 3/20 | 0.44 |
| ▸ | BCAT2 | O15382 | 1/20 | 0.43 |
| ▸ | NR1H4 | Q96RI1 | 1/20 | 0.43 |
| ▸ | CXCL8 | P10145 | 4/20 | 0.42 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.42 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.42 |
| ▸ | MAPT | P10636 | 1/20 | 0.42 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.41 |
| ▸ | MAPK8 | P45983 | 1/20 | 0.41 |
| ▸ | TAAR1 | Q96RJ0 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| SCHEMBL314806 | 0.94 | AKR1B1 (0.61) | CYP1A2CYP2D6CYP2C9CYP2C19AKR1B1 | |
| SCHEMBL30561548 | 0.94 | AKR1B1 (0.61) | CYP1A2CYP2D6CYP2C9CYP2C19AKR1B1 | |
| SCHEMBL17772628 | 0.83 | CYP1A2 (0.55) | CYP1A2CYP2D6CYP2C9CYP2C19AKR1B1 | |
| Acetic Acid SCHEMBL30931543 | 0.83 | CYP1A2 (0.50) | CYP1A2CYP2D6CYP2C9CYP2C19AKR1B1 | |
| Acetic Acid SCHEMBL5540371 | 0.83 | AKR1B1 (0.46) | CYP1A2CYP2D6CYP2C9CYP2C19AKR1B1 | |
| Iodobenzene SCHEMBL31189210 | 0.81 | AKR1B1 (0.44) | CYP1A2CYP2D6CYP2C9CYP2C19AKR1B1 | |
| SCHEMBL3246425 | 0.79 | CYP1A2 (0.58) | CYP1A2CYP2D6CYP2C9CYP2C19AKR1B1 | |
| SCHEMBL4942406 | 0.78 | AKR1B1 (0.48) | CYP1A2CYP2D6CYP2C9CYP2C19AKR1B1 | |
| Methyl Alcohol SCHEMBL28299530 | 0.78 | AKR1B1 (0.70) | CYP1A2AKR1B1TDP1PTGS2BCAT2 | |
| SCHEMBL30359 | 0.78 | AKR1B1 (0.76) | CYP1A2CYP2C9CYP2C19AKR1B1TDP1 |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-115989225-A | Imidazole-pyrazole derivatives as antibacterial agents | 豪夫迈·罗氏有限公司 | 2023-04-18 | — | — | CN | disclosed |
| CN-115989227-A | Imidazole-pyrazole derivatives having antibacterial properties | 豪夫迈·罗氏有限公司 | 2023-04-18 | — | — | CN | disclosed |
| CN-112979661-B | Heterocyclic compound, preparation method and application thereof in medicine | 苏州信诺维医药科技股份有限公司 | 2022-05-17 | — | — | CN | disclosed |
| CN-112979661-A | Heterocyclic compound, preparation method and application thereof in medicine | 苏州信诺维医药科技有限公司 | 2021-06-18 | — | — | CN | disclosed |
| CN-111615515-A | Heterocyclic compound, preparation method and application thereof in medicine | 苏州信诺维医药科技有限公司 | 2020-09-01 | — | — | CN | disclosed |
| EP-0431943-B1 | Spiro(pyran)piperidine derivatives | MERCK & CO INC (US) | 1998-07-15 | — | — | EP | disclosed |
| US-5633247-A | ANTIARRTHYMIA AGENT | MERCK & CO., INC. (US) | 1997-05-27 | — | — | US | disclosed |
| US-5206240-A | Antiarrhythmia agents | MERCK & CO., INC. (US) | 1993-04-27 | — | — | US | disclosed |
| EP-0431943-A2 | Nitrogen-containing spirocycles | MERCK & CO. INC. (US) | 1991-06-12 | — | — | EP | disclosed |