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 | |
|---|---|---|---|---|
| ▸ | KMT2A | Q03164 | 4/20 | 0.66 |
| ▸ | PTPN1 | P18031 | 1/20 | 0.61 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.58 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.58 |
| ▸ | GAA | P10253 | 1/20 | 0.57 |
| ▸ | HDAC1 | Q13547 | 1/20 | 0.56 |
| ▸ | HDAC6 | Q9UBN7 | 1/20 | 0.56 |
| ▸ | MEN1 | O00255 | 2/20 | 0.55 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.55 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.55 |
| ▸ | TSHR | P16473 | 1/20 | 0.55 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.55 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.55 |
| ▸ | MAPT | P10636 | 2/20 | 0.55 |
| ▸ | POLB | P06746 | 1/20 | 0.55 |
| ▸ | RAB9A | P51151 | 1/20 | 0.55 |
| ▸ | RIPK1 | Q13546 | 1/20 | 0.55 |
| ▸ | CA12 | O43570 | 1/20 | 0.54 |
| ▸ | CA1 | P00915 | 1/20 | 0.54 |
| ▸ | CA2 | P00918 | 1/20 | 0.54 |
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 | |
|---|---|---|---|---|
| SCHEMBL97001 | 0.98 | KMT2A (0.68) | KMT2APTPN1SMN1; SMN2CYP2C9GAA | |
| Hydrochloric Acid SCHEMBL27905582 | 0.96 | KMT2A (0.66) | KMT2APTPN1SMN1; SMN2CYP2C9GAA | |
| Bromide SCHEMBL30703423 | 0.96 | KMT2A (0.66) | KMT2APTPN1SMN1; SMN2CYP2C9GAA | |
| SCHEMBL21758204 | 0.92 | KMT2A (0.61) | KMT2APTPN1SMN1; SMN2CYP2C9GAA | |
| SCHEMBL3323001 | 0.92 | KMT2A (0.61) | KMT2APTPN1SMN1; SMN2CYP2C9GAA | |
| Cyclopropane SCHEMBL6695009 | 0.92 | KMT2A (0.61) | KMT2APTPN1SMN1; SMN2CYP2C9GAA | |
| Ethylenediamine SCHEMBL4062109 | 0.90 | KIF11 (0.60) | KMT2APTPN1SMN1; SMN2CYP2C9GAA | |
| Toluene SCHEMBL29122543 | 0.90 | SMN1; SMN2 (0.68) | KMT2APTPN1SMN1; SMN2CYP2C9GAA | |
| N-Benzylmethylamine SCHEMBL2561295 | 0.90 | MAPT (0.63) | KMT2APTPN1SMN1; SMN2CYP2C9GAA | |
| SCHEMBL28286652 | 0.88 | KMT2A (0.58) | KMT2APTPN1SMN1; SMN2CYP2C9GAA |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4855314-A | VASOCONTRICTORS, TREATMENT OF MIGRAINES, 3-(AMINO-ETHYL)-5-(PHENYL(ALKYL)-CARBONYL OR SULFONYL-AMINOALKYL SUBSTITUTED | GLAXO GROUP LIMITED (GB) | 1989-08-08 | — | — | US | disclosed |
| EP-0240096-A1 | Indole derivatives having a selective vasoconstrictor activity | GLAXO GROUP LIMITED (GB) | 1987-10-07 | — | — | EP | disclosed |