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 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CHRNB4 known ✓ | P30926 | 1/20 | 0.32 |
| ▸ | CHRNA3 known ✓ | P32297 | 1/20 | 0.32 |
| ▸ | HPSE | Q9Y251 | 1/20 | 0.35 |
| ▸ | HTT | P42858 | 1/20 | 0.34 |
| ▸ | NCOA1 | Q15788 | 1/20 | 0.34 |
| ▸ | NCOA3 | Q9Y6Q9 | 1/20 | 0.34 |
| ▸ | CHRNB2 | P17787 | 2/20 | 0.32 |
| ▸ | CHRNA4 | P43681 | 2/20 | 0.32 |
| ▸ | PKM | P14618 | 1/20 | 0.32 |
| ▸ | CHRNA7 | P36544 | 1/20 | 0.32 |
| ▸ | BTK | Q06187 | 2/20 | 0.30 |
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 | |
|---|---|---|---|---|
| SCHEMBL18247355 | 0.96 | HTT (0.36) | HPSEHTTNCOA1NCOA3CHRNB2 | |
| Acetic Acid SCHEMBL30325545 | 0.86 | HPSE (0.41) | HPSEHTTNCOA1NCOA3CHRNB2 | |
| SCHEMBL25145141 | 0.85 | CHRNB2 (0.33) | CHRNB2CHRNA4PKMCHRNB4CHRNA3 | |
| SCHEMBL18258191 | 0.84 | CHRNB2 (0.33) | CHRNB2CHRNA4PKMCHRNB4CHRNA3 | |
| Acetic Acid SCHEMBL28546353 | 0.81 | HPSE (0.37) | HPSEHTTNCOA1NCOA3PKM | |
| Acetic Acid SCHEMBL28524681 | 0.81 | HPSE (0.37) | HPSEHTTNCOA1NCOA3PKM | |
| SCHEMBL18247761 | 0.79 | PKM (0.42) | HPSEHTTNCOA1NCOA3CHRNB2 | |
| SCHEMBL14428330 | 0.79 | PKM (0.42) | HPSEHTTNCOA1NCOA3CHRNB2 | |
| SCHEMBL18247415 | 0.78 | CHRNB2 (0.49) | HPSEHTTNCOA1NCOA3CHRNB2 | |
| SCHEMBL3554554 | 0.76 | HPSE (0.43) | HPSEHTTNCOA1NCOA3PKM |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-3298003-B1 | BENZOIMIDAZOLE DERIVATIVES AS PAD4 INHIBITORS | GLAXOSMITHKLINE IP DEV LTD (GB) | 2023-04-19 | — | — | EP | disclosed |
| CN-107849015-B | Benzimidazole derivatives as PAD4 inhibitors | 葛兰素知识产权发展有限公司 | 2021-03-19 | — | — | CN | disclosed |