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 | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.32 |
| ▸ | MAPT | P10636 | 1/20 | 0.32 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.32 |
| ▸ | SLC7A5 | Q01650 | 1/20 | 0.31 |
| ▸ | TP53 | P04637 | 1/20 | 0.31 |
| ▸ | TSHR | P16473 | 1/20 | 0.31 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.31 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.31 |
| ▸ | FFAR3 | O14843 | 1/20 | 0.30 |
| ▸ | LCK | P06239 | 1/20 | 0.30 |
| ▸ | FYN | P06241 | 1/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL15917740 | 0.77 | CYP1A2 (0.39) | ALDH1A1MAPTPTGS1SLC7A5TP53 | |
| SCHEMBL4018610 | 0.75 | CYP1A2 (0.38) | ALDH1A1MAPTPTGS1TP53TSHR | |
| SCHEMBL4021095 | 0.75 | CYP1A2 (0.38) | ALDH1A1MAPTPTGS1TP53TSHR | |
| Hydrochloric Acid SCHEMBL28509134 | 0.73 | CYP1A2 (0.36) | ALDH1A1MAPTPTGS1TP53TSHR | |
| SCHEMBL11305045 | 0.72 | ALDH1A1 (0.37) | ALDH1A1MAPTPTGS1SLC7A5TP53 | |
| SCHEMBL4744014 | 0.71 | ALDH1A1 (0.33) | ALDH1A1MAPTPTGS1SLC7A5TSHR | |
| SCHEMBL9557686 | 0.71 | ALDH1A1 (0.33) | ALDH1A1MAPTPTGS1SLC7A5TSHR | |
| SCHEMBL6668938 | 0.71 | — | — | |
| SCHEMBL9440534 | 0.71 | — | — | |
| SCHEMBL17047147 | 0.71 | — | — |
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-0457324-B1 | Heterocyclic-NMDA antagonists | MERRELL DOW PHARMA (US) | 1995-12-06 | — | — | EP | disclosed |
| US-5470844-A | Heterocyclic-NMDA antagonists | MERRELL DOW PHARMACEUTICALS INC. (US) | 1995-11-28 | — | — | US | disclosed |
| US-5194430-A | HETEROCYCLIC-NMDA ANTAGONISTS | MERRELL DOW PHARMACEUTICALS INC. (US) | 1993-03-16 | — | — | US | disclosed |
| EP-0457324-A1 | Heterocyclic-NMDA antagonists | MERRELL DOW PHARMACEUTICALS INC. (US) | 1991-11-21 | — | — | EP | disclosed |