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 | |
|---|---|---|---|---|
| ▸ | NOS3 known ✓ | P29474 | 1/20 | 0.43 |
| ▸ | NOS1 known ✓ | P29475 | 1/20 | 0.43 |
| ▸ | NOS2 known ✓ | P35228 | 1/20 | 0.43 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.48 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.48 |
| ▸ | LMNA | P02545 | 1/20 | 0.45 |
| ▸ | PPARG | P37231 | 1/20 | 0.45 |
| ▸ | CES2 | O00748 | 1/20 | 0.44 |
| ▸ | CES1 | P23141 | 1/20 | 0.44 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.44 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.44 |
| ▸ | IDO1 | P14902 | 4/20 | 0.43 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.43 |
| ▸ | GAA | P10253 | 1/20 | 0.43 |
| ▸ | TAAR1 | Q96RJ0 | 1/20 | 0.43 |
| ▸ | MAPT | P10636 | 2/20 | 0.42 |
| ▸ | ALPI | P09923 | 1/20 | 0.42 |
| ▸ | PKM | P14618 | 1/20 | 0.42 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.42 |
| ▸ | XIAP | P98170 | 1/20 | 0.42 |
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 | |
|---|---|---|---|---|
| SCHEMBL87756 | 0.88 | — | — | |
| SCHEMBL28084579 | 0.85 | TP53 (0.46) | CYP2C19ALDH1A1IDO1NOS3NOS1 | |
| Water SCHEMBL14939031 | 0.85 | IDO1 (0.46) | ALDH1A1KDM4EIDO1NOS3NOS1 | |
| Acetic Acid SCHEMBL23070491 | 0.84 | CYP2C19 (0.61) | CYP2C19ALDH1A1LMNACES2CES1 | |
| Phenol SCHEMBL27807612 | 0.82 | CA12 (0.50) | CYP2C19LMNAIDO1NOS3NOS1 | |
| SCHEMBL13652636 | 0.79 | ALDH1A1 (0.54) | ALDH1A1LMNAPPARGKDM4ETDP1 | |
| SCHEMBL12208207 | 0.79 | CYP2C19 (0.45) | CYP2C19ALDH1A1LMNAKDM4EIDO1 | |
| Acetone SCHEMBL27517311 | 0.79 | CYP2C19 (0.61) | CYP2C19ALDH1A1LMNACES2CES1 | |
| SCHEMBL42484 | 0.77 | IDO1 (0.54) | CYP2C19ALDH1A1LMNAIDO1NOS3 | |
| Benzaldehyde SCHEMBL8058047 | 0.77 | ALDH1A1 (0.56) | CYP2C19ALDH1A1LMNAIDO1NOS3 |
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 |
|---|---|---|---|---|---|---|---|
| WO-2021042814-A1 | ALKYL THIOETHER ETHYL HYDROXIMIC ACID BENEFICIATION AGENT, PREPARATION METHOD THEREFOR AND USE THEREOF | 中南大学 | 2021-03-11 | — | — | WO | disclosed |
| CN-110563621-A | Method for utilizing byproduct sodium 2-mercaptoacetate in thiourethane production process | 中南大学 | 2019-12-13 | — | — | CN | disclosed |