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 3)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NOS3 known ✓ | P29474 | 4/20 | 0.35 |
| ▸ | NOS1 known ✓ | P29475 | 4/20 | 0.35 |
| ▸ | NOS2 known ✓ | P35228 | 4/20 | 0.35 |
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 SCHEMBL7674715 | 1.00 | NOS3 (0.35) | NOS3NOS1NOS2 | |
| SCHEMBL7678842 | 0.91 | NOS3 (0.40) | NOS3NOS1NOS2 | |
| Hydrochloric Acid SCHEMBL7678713 | 0.89 | NOS3 (0.39) | NOS3NOS1NOS2 | |
| SCHEMBL7679025 | 0.81 | NOS1 (0.43) | NOS3NOS1NOS2 | |
| SCHEMBL31061053 | 0.80 | NOS3 (0.37) | NOS3NOS1NOS2 | |
| Hydrochloric Acid SCHEMBL7678518 | 0.76 | NOS3 (0.36) | NOS3NOS1NOS2 | |
| SCHEMBL7681685 | 0.71 | NOS3 (0.40) | NOS3NOS1NOS2 | |
| SCHEMBL7683568 | 0.71 | NOS3 (0.40) | NOS3NOS1NOS2 | |
| Hydrochloric Acid SCHEMBL7678999 | 0.69 | NOS3 (0.41) | NOS3NOS1NOS2 | |
| SCHEMBL7674725 | 0.65 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6372733-B1 | HEXAHYDRO-5-IMINO-3-ALKYL OR ISOALKYL-1,4-THIAZEPINE HYDROCHLORIDE OR ACETIC ACID SALTS; USEFUL FOR TREATING NEURODEGENERATIVE DISORDERS, GASTROINTESTINAL DISORDERS AND INFLAMMATION | MERCK & CO., INC. | 2002-04-16 | — | — | US | claimed |
| US-6372733-B1 | HEXAHYDRO-5-IMINO-3-ALKYL OR ISOALKYL-1,4-THIAZEPINE HYDROCHLORIDE OR ACETIC ACID SALTS; USEFUL FOR TREATING NEURODEGENERATIVE DISORDERS, GASTROINTESTINAL DISORDERS AND INFLAMMATION | MERCK & CO., INC. | 2002-04-16 | — | — | US | disclosed |
| US-6043358-A | FOR TREATING DISSORDERS SUCH AS NEURODEGENERATIVE DISORDERS, DISORDERS OF GASTROINTESTINAL MOTILITY AND INFLAMMATION, HYPOTENSION, SEPTIC SHOCK, TOXIC SHOCK SYNDROME, HEMODIALYSIS, AUTOIMMUNE AND/OR INFLAMMATORY CONDITIONS SUCH AS SUNBURN | MERCK & CO., INC. (US) | 2000-03-28 | — | — | US | disclosed |