⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9803647 | 0.85 | ALDH1A1 (0.50) | — | |
| SCHEMBL9803303 | 0.74 | — | — | |
| SCHEMBL13296410 | 0.72 | — | — | |
| SCHEMBL9803722 | 0.72 | — | — | |
| SCHEMBL9803608 | 0.72 | — | — | |
| SCHEMBL9803327 | 0.69 | — | — | |
| SCHEMBL9803246 | 0.69 | — | — | |
| SCHEMBL11089126 | 0.69 | — | — | |
| SCHEMBL846055 | 0.67 | — | — | |
| SCHEMBL11710305 | 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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0244962-B1 | SUBSTITUTED ALKYNIC THIOCYANATES, BIOCIDAL COMPOSITIONS CONTAINING THEM AND USES OF SUCH COMPOSITIONS | IMPERIAL CHEMICAL INDUSTRIES PLC (GB) | 1991-03-06 | — | — | EP | claimed |
| EP-0244962-A1 | Substituted alkynic thiocyanates, biocidal compositions containing them and uses of such compositions | IMPERIAL CHEMICAL INDUSTRIES PLC (GB) | 1987-11-11 | — | — | EP | claimed |
| EP-0244962-B1 | SUBSTITUTED ALKYNIC THIOCYANATES, BIOCIDAL COMPOSITIONS CONTAINING THEM AND USES OF SUCH COMPOSITIONS | IMPERIAL CHEMICAL INDUSTRIES PLC (GB) | 1991-03-06 | — | — | EP | disclosed |
| EP-0244962-A1 | Substituted alkynic thiocyanates, biocidal compositions containing them and uses of such compositions | IMPERIAL CHEMICAL INDUSTRIES PLC (GB) | 1987-11-11 | — | — | EP | disclosed |