⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL4934680 | 1.00 | — | — | |
| Hydrochloric Acid SCHEMBL27589489 | 0.95 | — | — | |
| Ethyne SCHEMBL27864091 | 0.91 | — | — | |
| Benzene SCHEMBL8113021 | 0.88 | ALDH1A1 (0.38) | — | |
| Propene SCHEMBL29216589 | 0.79 | — | — | |
| SCHEMBL27661885 | 0.74 | — | — | |
| SCHEMBL5517184 | 0.70 | CA2 (0.44) | — | |
| SCHEMBL354729 | 0.70 | — | — | |
| Hydrogen Sulfide SCHEMBL27661896 | 0.70 | — | — | |
| SCHEMBL541873 | 0.70 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-1982001650-A1 | BIOLOGICALLY ACTIVE HETEROBICYCLIC HYDROXIMIDATES AND THIOLHYDROXIMIDATES AND CARBAMATE ESTER DERIVATIVES THEREOF | DIAMOND SHAMROCK CORP (US) | 1982-05-27 | — | — | WO | disclosed |