⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL8744218 | 0.83 | TSHR (0.30) | — | |
| SCHEMBL8744213 | 0.80 | TSHR (0.37) | — | |
| SCHEMBL8744241 | 0.77 | — | — | |
| SCHEMBL30655 | 0.77 | ALDH1A1 (0.31) | — | |
| SCHEMBL9669177 | 0.74 | — | — | |
| SCHEMBL8744242 | 0.71 | ALDH1A1 (0.30) | — | |
| SCHEMBL15050449 | 0.71 | THRB (0.40) | — | |
| SCHEMBL14313539 | 0.70 | — | — | |
| SCHEMBL892081 | 0.70 | THRB (0.35) | — | |
| SCHEMBL9491499 | 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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0612720-B1 | Process for producing 1,4-dicyano-2-butene | SUMITOMO CHEMICAL CO (JP) | 1997-01-08 | — | — | EP | disclosed |
| US-5463103-A | Reacting butene derivative with hydrogen cyanide in presence of catalyst prepared from cuprous halide, lower alkylamine hydrohalide and Lewis acid or basic acetate, carbonate or bicarbonate | SUMITOMO CHEMICAL COMPANY, LIMITED (JP) | 1995-10-31 | — | — | US | disclosed |
| EP-0612720-A1 | Process for producing 1,4-dicyano-2-butene | SUMITOMO CHEMICAL COMPANY, LIMITED (JP) | 1994-08-31 | — | — | EP | disclosed |