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 | 1/20 | 0.69 |
| ▸ | CES1 | P23141 | 1/20 | 0.69 |
| ▸ | NPC1 | O15118 | 7/20 | 0.69 |
| ▸ | RAB9A | P51151 | 7/20 | 0.69 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.69 |
| ▸ | PARP1 | P09874 | 1/20 | 0.65 |
| ▸ | MEN1 | O00255 | 4/20 | 0.60 |
| ▸ | KMT2A | Q03164 | 4/20 | 0.60 |
| ▸ | KCNK3 | O14649 | 1/20 | 0.59 |
| ▸ | KCNK9 | Q9NPC2 | 1/20 | 0.59 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.59 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.59 |
| ▸ | MAOB | P27338 | 2/20 | 0.58 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.58 |
| ▸ | NLRP3 | Q96P20 | 1/20 | 0.58 |
| ▸ | TSHR | P16473 | 1/20 | 0.58 |
| ▸ | RXFP1 | Q9HBX9 | 1/20 | 0.56 |
| ▸ | MITF | O75030 | 1/20 | 0.55 |
| ▸ | TP53 | P04637 | 1/20 | 0.55 |
| ▸ | HTT | P42858 | 1/20 | 0.55 |
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 | |
|---|---|---|---|---|
| SCHEMBL29589944 | 0.96 | CES2 (0.74) | CES2CES1NPC1RAB9AALDH1A1 | |
| SCHEMBL28126653 | 0.96 | CES2 (0.74) | CES2CES1NPC1RAB9AALDH1A1 | |
| SCHEMBL52445 | 0.96 | CES2 (0.74) | CES2CES1NPC1RAB9AALDH1A1 | |
| Hydrochloric Acid SCHEMBL1180337 | 0.94 | CES2 (0.71) | CES2CES1NPC1RAB9AALDH1A1 | |
| Hydrochloric Acid SCHEMBL1180338 | 0.94 | CES2 (0.71) | CES2CES1NPC1RAB9AALDH1A1 | |
| Acetic Acid SCHEMBL6440401 | 0.89 | CES2 (0.69) | CES2CES1NPC1RAB9AALDH1A1 | |
| SCHEMBL11758692 | 0.86 | ESR1 (0.74) | CES2CES1NPC1RAB9AALDH1A1 | |
| Acetic Acid SCHEMBL4630445 | 0.85 | PARP1 (0.89) | CES2CES1NPC1RAB9AALDH1A1 | |
| SCHEMBL30837176 | 0.85 | HSD17B2 (0.61) | CES2CES1NPC1RAB9AALDH1A1 | |
| SCHEMBL29351426 | 0.84 | CES2 (0.74) | CES2CES1NPC1RAB9APARP1 |
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 |
|---|---|---|---|---|---|---|---|
| CN-106242957-A | A kind of preparation method of 2 bromine 3 ' methoxyacetophenones | 湖北欣瑞特医药科技有限公司 | 2016-12-21 | — | — | CN | disclosed |