⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL4314847 | 0.85 | — | — | |
| Hydrogen Sulfide SCHEMBL27531910 | 0.82 | TP53 (0.31) | — | |
| Water SCHEMBL27533325 | 0.82 | TP53 (0.31) | — | |
| SCHEMBL27387808 | 0.69 | — | — | |
| SCHEMBL7963362 | 0.68 | — | — | |
| SCHEMBL28791650 | 0.66 | — | — | |
| SCHEMBL28015333 | 0.66 | CA5A (0.30) | — | |
| SCHEMBL1117797 | 0.66 | POLB (0.31) | — | |
| SCHEMBL7289261 | 0.66 | — | — | |
| Hydrochloric Acid SCHEMBL28642702 | 0.65 | POLB (0.30) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-1694678-A2 | PROCESS FOR PREPARING HEXAHYDROPYRIMIDO 1,2-A¨AZEPINE-2-CARBOXYLATES AND RELATED COMPOUNDS | Merck & Co., Inc. (US) | 2006-08-30 | — | — | EP | disclosed |
| WO-2005061501-A2 | PROCESS FOR PREPARING HEXAHYDROPYRIMIDO[1,2-A]AZEPINE-2-CARBOXYLATES AND RELATED COMPOUNDS | MERCK & CO., INC. (US) | 2005-07-07 | — | — | WO | disclosed |