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 | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.56 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.56 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.48 |
| ▸ | GAA | P10253 | 2/20 | 0.48 |
| ▸ | MGAM | O43451 | 1/20 | 0.48 |
| ▸ | SI | P14410 | 1/20 | 0.48 |
| ▸ | MGAM2 | Q2M2H8 | 1/20 | 0.48 |
| ▸ | LMNA | P02545 | 2/20 | 0.44 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.44 |
| ▸ | CYP4F2 | P78329 | 2/20 | 0.40 |
| ▸ | CYP4A11 | Q02928 | 2/20 | 0.40 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.40 |
| ▸ | CA12 | O43570 | 1/20 | 0.39 |
| ▸ | CA1 | P00915 | 1/20 | 0.39 |
| ▸ | CA2 | P00918 | 1/20 | 0.39 |
| ▸ | CA9 | Q16790 | 1/20 | 0.39 |
| ▸ | NR1I2 | O75469 | 1/20 | 0.39 |
| ▸ | PGR | P06401 | 1/20 | 0.39 |
| ▸ | ADORA3 | P0DMS8 | 1/20 | 0.39 |
| ▸ | PTGS2 | P35354 | 1/20 | 0.39 |
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 | |
|---|---|---|---|---|
| SCHEMBL212144 | 0.93 | — | — | |
| SCHEMBL19638412 | 0.91 | — | — | |
| SCHEMBL7028823 | 0.86 | CYP1A2 (0.59) | ALDH1A1TRPA1CYP1A2GAAMGAM | |
| Succinic Acid Diethyl Ester SCHEMBL28197993 | 0.85 | GAA (0.57) | ALDH1A1TRPA1CYP1A2GAAMGAM | |
| Acetic Acid SCHEMBL27613444 | 0.81 | ALDH1A1 (0.52) | ALDH1A1TRPA1CYP1A2GAAMGAM | |
| Acetic Acid SCHEMBL28197316 | 0.81 | CYP1A2 (0.64) | ALDH1A1TRPA1CYP1A2GAAMGAM | |
| SCHEMBL85568 | 0.81 | — | — | |
| SCHEMBL8116488 | 0.81 | CYP1A2 (0.64) | ALDH1A1TRPA1CYP1A2GAAMGAM | |
| SCHEMBL30906327 | 0.79 | TRPA1 (0.44) | ALDH1A1TRPA1CYP1A2GAAMGAM | |
| Acetic Acid SCHEMBL23038542 | 0.79 | ALDH1A1 (0.50) | ALDH1A1TRPA1CYP1A2GAAMGAM |
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-0790247-A1 | TETRAHYDROISOQUINOLINE DERIVATIVE AND MEDICINAL PREPARATION CONTAINING THE SAME | TERUMO KABUSHIKI KAISHA (JP) | 1997-08-20 | — | — | EP | disclosed |