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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CES2 | O00748 | 6/20 | 0.39 |
| ▸ | CES1 | P23141 | 6/20 | 0.39 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.36 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.34 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.34 |
| ▸ | LMNA | P02545 | 1/20 | 0.34 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.33 |
| ▸ | HPGD | P15428 | 2/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.33 |
| ▸ | POLB | P06746 | 2/20 | 0.33 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.33 |
| ▸ | CASP1 | P29466 | 1/20 | 0.33 |
| ▸ | CASP7 | P55210 | 1/20 | 0.33 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.33 |
| ▸ | OXER1 | Q8TDS5 | 1/20 | 0.33 |
| ▸ | CA2 | P00918 | 1/20 | 0.33 |
| ▸ | CA4 | P22748 | 1/20 | 0.33 |
| ▸ | RECQL | P46063 | 1/20 | 0.33 |
| ▸ | ALPL | P05186 | 1/20 | 0.33 |
| ▸ | ALPG | P10696 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| Acetic Acid SCHEMBL15796550 | 1.00 | CES2 (0.39) | CES2CES1KDM4ECYP3A4TDP1 | |
| Acetic Acid SCHEMBL4555802 | 0.90 | CYP3A4 (0.39) | CES2CES1CYP3A4TDP1LMNA | |
| Acetic Acid SCHEMBL27333745 | 0.90 | CES2 (0.38) | CES2CES1KDM4ELMNAALDH1A1 | |
| Acetone SCHEMBL8588967 | 0.89 | KDM4E (0.37) | CES2CES1KDM4ELMNAALDH1A1 | |
| Acetic Acid SCHEMBL986736 | 0.87 | CYP3A4 (0.36) | CES2CES1CYP3A4TDP1LMNA | |
| Acetic Acid SCHEMBL987294 | 0.87 | CYP3A4 (0.36) | CES2CES1CYP3A4TDP1LMNA | |
| Acetic Acid SCHEMBL9803764 | 0.86 | CYP3A4 (0.39) | CES2CES1CYP3A4TDP1LMNA | |
| Acetic Acid SCHEMBL17165311 | 0.86 | CYP3A4 (0.39) | CES2CES1CYP3A4TDP1LMNA | |
| Hydrochloric Acid SCHEMBL5591121 | 0.84 | TDP1 (0.38) | KDM4ECYP3A4TDP1ALDH1A1SMN1; SMN2 | |
| SCHEMBL163845 | 0.84 | TDP1 (0.41) | CES2CES1KDM4ECYP3A4TDP1 |
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 |
|---|---|---|---|---|---|---|---|
| CN-110759810-A | Preparation method of isopentenol | 黄河三角洲京博化工研究院有限公司 | 2020-02-07 | — | — | CN | disclosed |
| EP-1086173-A1 | THERMOPLASTIC NANOCOMPOSITES | BASF AKTIENGESELLSCHAFT (DE) | 2001-03-28 | — | — | EP | disclosed |
| WO-1999060057-A1 | THERMOPLASTIC NANOCOMPOSITES | BASF AKTIENGESELLSCHAFT (DE) | 1999-11-25 | — | — | WO | disclosed |