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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.44 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.44 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.44 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.41 |
| ▸ | HDAC2 | Q92769 | 1/20 | 0.36 |
| ▸ | LMNA | P02545 | 2/20 | 0.33 |
| ▸ | USP2 | O75604 | 1/20 | 0.33 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.33 |
| ▸ | MAPT | P10636 | 1/20 | 0.33 |
| ▸ | RECQL | P46063 | 1/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.33 |
| ▸ | PAM | P19021 | 1/20 | 0.31 |
| ▸ | OR51E2 | Q9H255 | 1/20 | 0.31 |
| ▸ | SLC15A2 | Q16348 | 1/20 | 0.31 |
| ▸ | MEN1 | O00255 | 1/20 | 0.31 |
| ▸ | TSHR | P16473 | 1/20 | 0.31 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.31 |
| ▸ | FPR2 | P25090 | 1/20 | 0.30 |
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 | |
|---|---|---|---|---|
| SCHEMBL11364941 | 0.94 | ALDH1A1 (0.50) | ALDH1A1CYP2D6ALOX15AKR1B1HDAC2 | |
| SCHEMBL4434336 | 0.78 | ALDH1A1 (0.48) | ALDH1A1CYP2D6ALOX15HDAC2LMNA | |
| Acetic Acid SCHEMBL30957047 | 0.76 | ALDH1A1 (0.50) | ALDH1A1CYP2D6ALOX15PAMMEN1 | |
| Acetone SCHEMBL9744462 | 0.74 | AKR1B1 (0.48) | ALDH1A1CYP2D6AKR1B1LMNAUSP2 | |
| SCHEMBL8733627 | 0.73 | — | — | |
| SCHEMBL8733629 | 0.73 | — | — | |
| Acetic Acid SCHEMBL28744400 | 0.72 | ALDH1A1 (0.58) | ALDH1A1CYP2D6ALOX15HDAC2LMNA | |
| SCHEMBL28856409 | 0.72 | — | — | |
| Acetic Acid SCHEMBL11109713 | 0.71 | HDAC2 (0.53) | AKR1B1HDAC2LMNAMAPTSMN1; SMN2 | |
| SCHEMBL27849820 | 0.71 | CYP2D6 (0.44) | ALDH1A1CYP2D6ALOX15HDAC2LMNA |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0058236-B1 | DIACYLOXYALKADIENES AND THEIR PREPARATION | BASF Aktiengesellschaft (DE) | 1984-04-25 | — | — | EP | disclosed |
| EP-0058236-A1 | Diacyloxyalkadienes and their preparation | BASF Aktiengesellschaft (DE) | 1982-08-25 | — | — | EP | disclosed |
| EP-0042098-A2 | Process for the preparation of 1-butene-3,4-diolemonoesters and 1-butene-3-alkyl-3,4-diolemonoesters | BASF Aktiengesellschaft (DE) | 1981-12-23 | — | — | EP | disclosed |