⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL8744194 | 1.00 | — | — | |
| SCHEMBL8744153 | 0.82 | TSHR (0.41) | — | |
| SCHEMBL8744149 | 0.82 | TSHR (0.41) | — | |
| SCHEMBL15448059 | 0.79 | ALDH1A1 (0.35) | — | |
| SCHEMBL7769047 | 0.79 | ALDH1A1 (0.35) | — | |
| SCHEMBL7769045 | 0.79 | ALDH1A1 (0.35) | — | |
| SCHEMBL8744202 | 0.79 | TSHR (0.38) | — | |
| SCHEMBL8744199 | 0.79 | TSHR (0.38) | — | |
| SCHEMBL8744186 | 0.77 | ZDHHC20 (0.37) | — | |
| SCHEMBL8744266 | 0.75 | — | — |
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 |