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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TP53 | P04637 | 1/20 | 0.47 |
| ▸ | BACE1 | P56817 | 4/20 | 0.47 |
| ▸ | HPGD | P15428 | 3/20 | 0.47 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.46 |
| ▸ | PARP1 | P09874 | 5/20 | 0.45 |
| ▸ | MLYCD | O95822 | 1/20 | 0.44 |
| ▸ | HDAC1 | Q13547 | 1/20 | 0.44 |
| ▸ | HDAC6 | Q9UBN7 | 1/20 | 0.44 |
| ▸ | EGFR | P00533 | 1/20 | 0.42 |
| ▸ | ERBB2 | P04626 | 1/20 | 0.42 |
| ▸ | MEN1 | O00255 | 1/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.42 |
| ▸ | CTSD | P07339 | 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 | |
|---|---|---|---|---|
| SCHEMBL2206850 | 0.95 | TP53 (0.51) | TP53BACE1HPGDTDP1ALDH1A1 | |
| Hydrochloric Acid SCHEMBL3355966 | 0.94 | TP53 (0.50) | TP53BACE1HPGDTDP1ALDH1A1 | |
| Hydrochloric Acid SCHEMBL3352609 | 0.94 | TP53 (0.50) | TP53BACE1HPGDTDP1ALDH1A1 | |
| Trifluoroacetic Acid SCHEMBL6647808 | 0.89 | MLYCD (0.54) | TP53BACE1HPGDTDP1ALDH1A1 | |
| SCHEMBL9361376 | 0.87 | TP53 (0.60) | TP53BACE1HPGDTDP1ALDH1A1 | |
| SCHEMBL6675903 | 0.85 | HPGD (0.56) | HPGDTDP1ALDH1A1PARP1EGFR | |
| SCHEMBL2206424 | 0.84 | TP53 (0.53) | TP53BACE1HPGDTDP1ALDH1A1 | |
| SCHEMBL29710844 | 0.84 | HPGD (0.55) | HPGDTDP1ALDH1A1PARP1MEN1 | |
| SCHEMBL2482692 | 0.84 | HPGD (0.55) | HPGDTDP1ALDH1A1PARP1MEN1 | |
| SCHEMBL14056510 | 0.84 | HPGD (0.55) | HPGDTDP1ALDH1A1PARP1MEN1 |
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-1503980-A2 | SUBSTITUTED HYDROXYETHYLAMINES | Elan Pharmaceuticals, Inc. (US) | 2005-02-09 | — | — | EP | disclosed |
| EP-1453789-A2 | N,N'-SUBSTITUTED-1,3-DIAMINO-2-HYDROXYPROPANE DERIVATIVES | Elan Pharmaceuticals, Inc. (US) | 2004-09-08 | — | — | EP | disclosed |
| WO-2003072535-A2 | SUBSTITUTED HYDROXYETHYLAMINES | ELAN PHARMACEUTICALS, INC. (US) | 2003-09-04 | — | — | WO | disclosed |
| WO-2003040096-A2 | N, N'-SUBSTITUTED-1,3-DIAMINO-2-HYDROXYPROPANE DERIVATIVES | ELAN PHARMACEUTICALS, INC. (US) | 2003-05-15 | — | — | WO | disclosed |