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 | |
|---|---|---|---|---|
| ▸ | PARP1 | P09874 | 3/20 | 0.89 |
| ▸ | CES2 | O00748 | 1/20 | 0.65 |
| ▸ | CES1 | P23141 | 1/20 | 0.65 |
| ▸ | PRSS1 | P07477 | 1/20 | 0.61 |
| ▸ | PRSS2 | P07478 | 1/20 | 0.61 |
| ▸ | PRSS3 | P35030 | 1/20 | 0.61 |
| ▸ | NPC1 | O15118 | 5/20 | 0.58 |
| ▸ | RAB9A | P51151 | 5/20 | 0.58 |
| ▸ | STS | P08842 | 2/20 | 0.58 |
| ▸ | PARP10 | Q53GL7 | 2/20 | 0.57 |
| ▸ | PARP2 | Q9UGN5 | 2/20 | 0.57 |
| ▸ | TNKS | O95271 | 1/20 | 0.57 |
| ▸ | PARP15 | Q460N3 | 1/20 | 0.57 |
| ▸ | PARP14 | Q460N5 | 1/20 | 0.57 |
| ▸ | TNKS2 | Q9H2K2 | 1/20 | 0.57 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.55 |
| ▸ | CA1 | P00915 | 1/20 | 0.53 |
| ▸ | CA2 | P00918 | 1/20 | 0.53 |
| ▸ | PARP4 | Q9UKK3 | 1/20 | 0.53 |
| ▸ | MEN1 | O00255 | 1/20 | 0.53 |
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 | |
|---|---|---|---|---|
| SCHEMBL283787 | 0.94 | PARP1 (1.00) | PARP1CES2CES1PRSS1PRSS2 | |
| SCHEMBL29503138 | 0.94 | PARP1 (1.00) | PARP1CES2CES1PRSS1PRSS2 | |
| Hydrochloric Acid SCHEMBL407554 | 0.93 | PARP1 (0.96) | PARP1CES2CES1PRSS1PRSS2 | |
| Hydrochloric Acid SCHEMBL4377519 | 0.93 | PARP1 (0.96) | PARP1CES2CES1PRSS1PRSS2 | |
| Terephthalamic Acid SCHEMBL7678892 | 0.88 | PARP1 (0.81) | PARP1CES2CES1PRSS1PRSS2 | |
| SCHEMBL7050338 | 0.88 | PARP1 (0.86) | PARP1CES2CES1PRSS1PRSS2 | |
| Trifluoroacetic Acid SCHEMBL28214522 | 0.87 | PARP1 (0.78) | PARP1CES2CES1PRSS1PRSS2 | |
| Acetic Acid SCHEMBL6440401 | 0.85 | CES2 (0.69) | PARP1CES2CES1PRSS1PRSS2 | |
| Acetic Acid SCHEMBL28116670 | 0.85 | CES2 (0.69) | PARP1CES2CES1NPC1RAB9A | |
| SCHEMBL1690557 | 0.84 | PARP1 (0.80) | PARP1CES2CES1PRSS1PRSS2 |
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 |