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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NPC1 | O15118 | 1/20 | 0.50 |
| ▸ | RAB9A | P51151 | 1/20 | 0.50 |
| ▸ | CTBP2 | P56545 | 1/20 | 0.49 |
| ▸ | MAOA | P21397 | 1/20 | 0.47 |
| ▸ | MAOB | P27338 | 1/20 | 0.47 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.46 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.46 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.46 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.46 |
| ▸ | PNMT | P11086 | 1/20 | 0.45 |
| ▸ | IDO1 | P14902 | 1/20 | 0.45 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.45 |
| ▸ | NR4A2 | P43354 | 1/20 | 0.45 |
| ▸ | HTT | P42858 | 1/20 | 0.44 |
| ▸ | MEN1 | O00255 | 1/20 | 0.44 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.44 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.44 |
| ▸ | CXCL8 | P10145 | 1/20 | 0.43 |
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 | |
|---|---|---|---|---|
| SCHEMBL96359 | 0.87 | — | — | |
| Acetic Acid SCHEMBL27865224 | 0.85 | NPC1 (0.52) | NPC1RAB9ACTBP2MAOAMAOB | |
| SCHEMBL10861109 | 0.84 | IDO1 (0.54) | NPC1RAB9ACTBP2CYP3A4CYP2D6 | |
| Acetic Acid SCHEMBL11770944 | 0.82 | CXCL8 (0.59) | NPC1RAB9ACTBP2CYP1A2CYP3A4 | |
| Acetic Acid SCHEMBL27703408 | 0.82 | PNMT (0.72) | NPC1RAB9ACTBP2MAOAMAOB | |
| Acetic Acid SCHEMBL7640539 | 0.80 | PDCD1 (0.39) | NPC1RAB9ACTBP2MAOAMAOB | |
| 1,2-Dichlorobenzene SCHEMBL27754908 | 0.79 | TSHR (0.59) | CYP1A2CYP2D6ALDH1A1 | |
| 1,2-Dichlorobenzene SCHEMBL8528441 | 0.79 | TSHR (0.59) | CYP1A2CYP2D6ALDH1A1 | |
| Hydrogen Peroxide SCHEMBL11529291 | 0.78 | IDO1 (0.52) | NPC1RAB9ACTBP2CYP2D6PNMT | |
| 1,2-Dichlorobenzene SCHEMBL29087567 | 0.77 | TSHR (0.56) | CYP1A2CYP2D6ALDH1A1 |
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-1528726-A | Aromatic side-chain dioxygen selective oxidation method in ion liquid | 华东师范大学 | 2004-09-15 | — | — | CN | disclosed |