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 | |
|---|---|---|---|---|
| ▸ | ADRB2 known ✓ | P07550 | 3/20 | 0.42 |
| ▸ | ADRB1 | P08588 | 3/20 | 0.42 |
| ▸ | ADRB3 | P13945 | 3/20 | 0.42 |
| ▸ | SMN1; SMN2 | Q16637 | 4/20 | 0.41 |
| ▸ | MAPT | P10636 | 3/20 | 0.41 |
| ▸ | TP53 | P04637 | 1/20 | 0.41 |
| ▸ | CDKN1A | P38936 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.41 |
| ▸ | GAA | P10253 | 3/20 | 0.40 |
| ▸ | NPC1 | O15118 | 2/20 | 0.40 |
| ▸ | RAB9A | P51151 | 2/20 | 0.40 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.39 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.39 |
| ▸ | NLRP3 | Q96P20 | 1/20 | 0.39 |
| ▸ | LMNA | P02545 | 3/20 | 0.38 |
| ▸ | HTT | P42858 | 2/20 | 0.38 |
| ▸ | PKM | P14618 | 1/20 | 0.38 |
| ▸ | MEN1 | O00255 | 1/20 | 0.38 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.38 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.37 |
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 | |
|---|---|---|---|---|
| Acetic Acid SCHEMBL28881805 | 0.78 | METTL3 (0.45) | ADRB2ADRB1ADRB3SMN1; SMN2MAPT | |
| Acetic Acid SCHEMBL28346895 | 0.72 | LMNA (0.46) | SMN1; SMN2TP53ALDH1A1CYP2D6LMNA | |
| Acetic Acid SCHEMBL28343506 | 0.69 | LMNA (0.54) | SMN1; SMN2MAPTALDH1A1CYP3A4CYP2D6 | |
| SCHEMBL4778970 | 0.68 | SMN1; SMN2 (0.71) | SMN1; SMN2MAPTTP53CDKN1AALDH1A1 | |
| Ethyl Benzoate SCHEMBL28486260 | 0.67 | LMNA (0.66) | SMN1; SMN2MAPTALDH1A1GAANPC1 | |
| SCHEMBL4218217 | 0.66 | GAA (0.55) | MAPTTP53ALDH1A1GAANPC1 | |
| Acetic Acid SCHEMBL28346369 | 0.64 | PGR (0.54) | SMN1; SMN2MAPTTP53ALDH1A1NPC1 | |
| Ethyl Benzoate SCHEMBL28554826 | 0.64 | LMNA (0.66) | SMN1; SMN2MAPTALDH1A1GAANPC1 | |
| Ethyl Benzoate SCHEMBL28110954 | 0.64 | LMNA (0.66) | SMN1; SMN2MAPTALDH1A1GAANPC1 | |
| Benzoic Acid 2-Methylpropyl Ester SCHEMBL31190186 | 0.64 | ALDH1A1 (0.61) | ADRB2ADRB1ADRB3SMN1; SMN2MAPT |
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-104706630-B | Positively charged water-soluble prodrugs of aryl anthranilic acids with fast skin penetration rates | 于崇曦 | 2020-01-10 | — | — | CN | disclosed |