⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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 | |
|---|---|---|---|---|
| SCHEMBL7678667 | 1.00 | — | — | |
| Acetic Acid SCHEMBL7674715 | 0.65 | NOS3 (0.35) | — | |
| Acetic Acid SCHEMBL7678664 | 0.65 | NOS3 (0.35) | — | |
| SCHEMBL17220923 | 0.61 | TSHR (0.31) | — | |
| SCHEMBL7675949 | 0.59 | NOS3 (0.40) | — | |
| SCHEMBL7678842 | 0.59 | NOS3 (0.40) | — | |
| Hydrochloric Acid SCHEMBL7678713 | 0.58 | NOS3 (0.39) | — | |
| SCHEMBL14735589 | 0.57 | ALDH1A1 (0.37) | — | |
| Acetic Acid SCHEMBL7677273 | 0.57 | MAPK1 (0.32) | — | |
| Acetic Acid SCHEMBL7677276 | 0.57 | MAPK1 (0.32) | — |
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 6 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 |
| EP-0861238-A4 | HEXAHYDRO-5-IMINO-1,4-HETEROAZEPINE DERIVATIVES AS INHIBITORS OF NITRIC OXIDE SYNTHASES | MERCK & CO INC (US) | 2000-03-01 | — | — | EP | disclosed |
| EP-0861238-A1 | HEXAHYDRO-5-IMINO-1,4-HETEROAZEPINE DERIVATIVES AS INHIBITORS OF NITRIC OXIDE SYNTHASES | Merck & Co., Inc. (US) | 1998-09-02 | — | — | EP | disclosed |
| WO-1997016430-A1 | HEXAHYDRO-5-IMINO-1,4-HETEROAZEPINE DERIVATIVES AS INHIBITORS OF NITRIC OXIDE SYNTHASES | MERCK & CO., INC. (US) | 1997-05-09 | — | — | WO | disclosed |