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 | |
|---|---|---|---|---|
| ▸ | S1PR1 | P21453 | 12/20 | 0.53 |
| ▸ | S1PR3 | Q99500 | 12/20 | 0.53 |
| ▸ | S1PR2 | O95136 | 10/20 | 0.53 |
| ▸ | S1PR4 | O95977 | 7/20 | 0.50 |
| ▸ | LPAR2 | Q9HBW0 | 3/20 | 0.46 |
| ▸ | S1PR5 | Q9H228 | 1/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.44 |
| ▸ | HPGD | P15428 | 1/20 | 0.44 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.44 |
| ▸ | CA12 | O43570 | 1/20 | 0.43 |
| ▸ | CA1 | P00915 | 1/20 | 0.43 |
| ▸ | CA2 | P00918 | 1/20 | 0.43 |
| ▸ | CA9 | Q16790 | 1/20 | 0.43 |
| ▸ | POLB | P06746 | 1/20 | 0.42 |
| ▸ | RARB | P10826 | 1/20 | 0.41 |
| ▸ | PLK1 | P53350 | 1/20 | 0.41 |
| ▸ | THRA | P10827 | 1/20 | 0.41 |
| ▸ | THRB | P10828 | 1/20 | 0.41 |
| ▸ | HRH4 | Q9H3N8 | 1/20 | 0.41 |
| ▸ | HRH3 | Q9Y5N1 | 1/20 | 0.41 |
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 SCHEMBL9008751 | 0.97 | S1PR1 (0.52) | S1PR1S1PR3S1PR2S1PR4LPAR2 | |
| Acetic Acid SCHEMBL9008894 | 0.95 | S1PR1 (0.58) | S1PR1S1PR3S1PR2S1PR4LPAR2 | |
| SCHEMBL9119495 | 0.86 | HRH4 (0.53) | S1PR1S1PR3S1PR2S1PR4LPAR2 | |
| Acetic Acid SCHEMBL31201831 | 0.82 | KMT2A (0.52) | ALDH1A1CA12CA1CA2CA9 | |
| Acetic Acid SCHEMBL10379151 | 0.79 | ITGB1 (0.42) | S1PR1S1PR3S1PR2S1PR4 | |
| Acetic Acid SCHEMBL10437247 | 0.78 | CHRM2 (0.64) | ALDH1A1CA12CA1CA2 | |
| Acetic Acid SCHEMBL29170764 | 0.78 | KMT2A (0.59) | ALDH1A1 | |
| Acetic Acid SCHEMBL14343057 | 0.78 | KMT2A (0.59) | ALDH1A1 | |
| SCHEMBL7209237 | 0.78 | HTR2A (0.63) | S1PR1S1PR3S1PR2S1PR4LPAR2 | |
| Acetic Acid SCHEMBL5905494 | 0.76 | ALDH1A1 (0.63) | S1PR1S1PR3S1PR2LPAR2ALDH1A1 |
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 |
|---|---|---|---|---|---|---|---|
| US-5582814-A | COMPLEX OF PARAMAGNETIC METAL AND 1-/PARA-BUTYLBENZYL/DIETHYLENETRIAMINEPENTAACETIC ACID | METASYN, INC. (US) | 1996-12-10 | — | — | US | claimed |
| US-5582814-A | COMPLEX OF PARAMAGNETIC METAL AND 1-/PARA-BUTYLBENZYL/DIETHYLENETRIAMINEPENTAACETIC ACID | METASYN, INC. (US) | 1996-12-10 | — | — | US | disclosed |