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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP3A4 | P08684 | 2/20 | 0.77 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.77 |
| ▸ | PARP1 | P09874 | 1/20 | 0.55 |
| ▸ | CES2 | O00748 | 1/20 | 0.53 |
| ▸ | CES1 | P23141 | 1/20 | 0.53 |
| ▸ | MAOB | P27338 | 1/20 | 0.52 |
| ▸ | LMNA | P02545 | 1/20 | 0.51 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.50 |
| ▸ | NPC1 | O15118 | 4/20 | 0.49 |
| ▸ | RAB9A | P51151 | 4/20 | 0.49 |
| ▸ | TP53 | P04637 | 1/20 | 0.48 |
| ▸ | NLRP3 | Q96P20 | 1/20 | 0.46 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.46 |
| ▸ | POLB | P06746 | 1/20 | 0.46 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.46 |
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 Methyl Ester SCHEMBL28753640 | 0.91 | ALDH1A1 (0.74) | CYP3A4ALDH1A1PARP1CES2CES1 | |
| SCHEMBL29371962 | 0.88 | — | — | |
| SCHEMBL66692 | 0.88 | — | — | |
| Acetoacetic Acid SCHEMBL11499345 | 0.87 | CYP3A4 (0.62) | CYP3A4ALDH1A1PARP1CES2CES1 | |
| Aniline SCHEMBL4990277 | 0.86 | CYP3A4 (0.87) | CYP3A4ALDH1A1MAOBSMN1; SMN2NPC1 | |
| SCHEMBL28853908 | 0.86 | CYP3A4 (0.95) | CYP3A4ALDH1A1PARP1MAOBSMN1; SMN2 | |
| Hydrochloric Acid SCHEMBL28812161 | 0.86 | CYP3A4 (0.95) | CYP3A4ALDH1A1PARP1MAOBSMN1; SMN2 | |
| Hydrochloric Acid SCHEMBL2436899 | 0.86 | CYP3A4 (0.95) | CYP3A4ALDH1A1PARP1MAOBSMN1; SMN2 | |
| Hydrogen Sulfide SCHEMBL27573196 | 0.86 | CYP3A4 (0.95) | CYP3A4ALDH1A1PARP1MAOBSMN1; SMN2 | |
| Hydrochloric Acid SCHEMBL4377523 | 0.86 | CYP3A4 (0.95) | CYP3A4ALDH1A1PARP1MAOBSMN1; SMN2 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1919875-A2 | PYRAZOLE DERIVATIVES AND THEIR USE AS PKA AND PKB MODULATORS | Astex Therapeutics Limited (GB) | 2008-05-14 | — | — | EP | claimed |
| WO-2006136829-A2 | PYRAZOLE DERIVATIVES AND THEIR USE AS PKA AND PKB MODULATORS | ASTEX THERAPEUTICS LIMITED (GB) | 2006-12-28 | — | — | WO | claimed |
| EP-1919875-A2 | PYRAZOLE DERIVATIVES AND THEIR USE AS PKA AND PKB MODULATORS | Astex Therapeutics Limited (GB) | 2008-05-14 | — | — | EP | disclosed |
| WO-2006136829-A2 | PYRAZOLE DERIVATIVES AND THEIR USE AS PKA AND PKB MODULATORS | ASTEX THERAPEUTICS LIMITED (GB) | 2006-12-28 | — | — | WO | disclosed |