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 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | FFAR3 | O14843 | 1/20 | 0.37 |
| ▸ | LCK | P06239 | 1/20 | 0.37 |
| ▸ | FYN | P06241 | 1/20 | 0.37 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.36 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.33 |
| ▸ | TLR4 | O00206 | 1/20 | 0.33 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.33 |
| ▸ | EPHX1 | P07099 | 3/20 | 0.32 |
| ▸ | LMNA | P02545 | 1/20 | 0.31 |
| ▸ | RECQL | P46063 | 1/20 | 0.31 |
| ▸ | AAK1 | Q2M2I8 | 1/20 | 0.31 |
| ▸ | RAB9A | P51151 | 1/20 | 0.31 |
| ▸ | CHRM2 | P08172 | 1/20 | 0.31 |
| ▸ | CHRM4 | P08173 | 1/20 | 0.31 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.31 |
| ▸ | CHRM3 | P20309 | 1/20 | 0.31 |
| ▸ | USP2 | O75604 | 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 | |
|---|---|---|---|---|
| Acetic Acid SCHEMBL4098254 | 0.86 | FFAR3 (0.44) | FFAR3LCKFYNCYP1A2ALDH1A1 | |
| Methyl Alcohol SCHEMBL295188 | 0.86 | CYP2C9 (0.35) | — | |
| SCHEMBL27801823 | 0.83 | ALDH1A1 (0.38) | CYP1A2ALDH1A1TLR4KDM4EEPHX1 | |
| Methacrylic Acid SCHEMBL28106753 | 0.83 | TDP1 (0.36) | CYP1A2ALDH1A1TLR4KDM4ELMNA | |
| SCHEMBL10617160 | 0.80 | — | — | |
| Methylcyclopentane SCHEMBL4087874 | 0.80 | EPHX1 (0.44) | FFAR3LCKFYNCYP1A2ALDH1A1 | |
| Methylcyclopentane SCHEMBL4362497 | 0.80 | EPHX1 (0.44) | FFAR3LCKFYNCYP1A2ALDH1A1 | |
| Acetic Acid Methyl Ester SCHEMBL2425227 | 0.80 | ALDH1A1 (0.48) | ALDH1A1TLR4KDM4EEPHX1AAK1 | |
| SCHEMBL5327277 | 0.80 | EPHX1 (0.38) | CYP1A2ALDH1A1EPHX1 | |
| Bicarbonate SCHEMBL10617200 | 0.80 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0994177-A2 | Multifunctional and/or multi-aroma imparting, multisectional, multiwick candles; kits for preparing same; processes for preparing same and processes for using same | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 2000-04-19 | — | — | EP | disclosed |