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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 3/20 | 0.34 |
| ▸ | TLR4 | O00206 | 1/20 | 0.39 |
| ▸ | CHRM2 | P08172 | 8/20 | 0.35 |
| ▸ | CHRM4 | P08173 | 8/20 | 0.35 |
| ▸ | CHRM5 | P08912 | 8/20 | 0.35 |
| ▸ | CHRM1 | P11229 | 8/20 | 0.35 |
| ▸ | CHRM3 | P20309 | 8/20 | 0.35 |
| ▸ | TSHR | P16473 | 2/20 | 0.35 |
| ▸ | TP53 | P04637 | 1/20 | 0.35 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.35 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.35 |
| ▸ | AKR1C4 | P17516 | 1/20 | 0.34 |
| ▸ | AKR1C3 | P42330 | 1/20 | 0.34 |
| ▸ | AKR1C2 | P52895 | 1/20 | 0.34 |
| ▸ | AKR1C1 | Q04828 | 1/20 | 0.34 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.34 |
| ▸ | LMNA | P02545 | 1/20 | 0.34 |
| ▸ | CNR2 | P34972 | 1/20 | 0.33 |
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 SCHEMBL10449446 | 1.00 | TLR4 (0.39) | TLR4CHRM2CHRM4CHRM5CHRM1 | |
| Acetic Acid SCHEMBL10451222 | 0.97 | TLR4 (0.40) | TLR4CHRM2CHRM4CHRM5CHRM1 | |
| Acetic Acid SCHEMBL10451224 | 0.97 | TLR4 (0.40) | TLR4CHRM2CHRM4CHRM5CHRM1 | |
| Acetic Acid SCHEMBL10451298 | 0.92 | TLR4 (0.41) | TLR4CHRM2CHRM4CHRM5CHRM1 | |
| Acetic Acid SCHEMBL10451296 | 0.92 | TLR4 (0.41) | TLR4CHRM2CHRM4CHRM5CHRM1 | |
| Acetic Acid SCHEMBL10449180 | 0.88 | TLR4 (0.42) | TLR4TSHRTP53ALDH1A1LMNA | |
| Acetic Acid SCHEMBL10449181 | 0.88 | TLR4 (0.42) | TLR4TSHRTP53ALDH1A1LMNA | |
| Acetic Acid SCHEMBL10449355 | 0.86 | TLR4 (0.46) | TLR4ALDH1A1LMNA | |
| SCHEMBL10449444 | 0.84 | TLR4 (0.38) | TLR4CHRM2CHRM4CHRM5CHRM1 | |
| SCHEMBL10449445 | 0.84 | TLR4 (0.38) | TLR4CHRM2CHRM4CHRM5CHRM1 |
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 |
|---|---|---|---|---|---|---|---|
| US-4943384-A | LIQUID CRYSTALS | MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) | 1990-07-24 | — | — | US | disclosed |
| EP-0216880-B1 | CYCLOHEXANE DERIVATIVES | MERCK PATENT GmbH (DE) | 1988-11-02 | — | — | EP | disclosed |
| EP-0216880-A1 | CYCLOHEXANE DERIVATIVES. | MERCK PATENT GMBH (DE) | 1987-04-08 | — | — | EP | disclosed |
| WO-1986005484-A1 | CYCLOHEXANE DERIVATIVES | MERCK Patent Gesellschaft mit beschränkter Haftung (DE) | 1986-09-25 | — | — | WO | disclosed |