⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2814748 | 0.71 | ALDH1A1 (0.35) | — | |
| SCHEMBL2809984 | 0.71 | SELL (0.42) | — | |
| SCHEMBL2811443 | 0.71 | — | — | |
| SCHEMBL18897494 | 0.65 | NOS3 (0.39) | — | |
| SCHEMBL14092887 | 0.64 | — | — | |
| SCHEMBL2887968 | 0.64 | — | — | |
| SCHEMBL1062516 | 0.63 | RAPGEF4 (0.39) | — | |
| SCHEMBL31447558 | 0.63 | ALDH1A1 (0.31) | — | |
| SCHEMBL29044838 | 0.63 | ALDH1A1 (0.31) | — | |
| SCHEMBL938260 | 0.62 | PTPN1 (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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20100286353-A1 | ACETYLENE COMPOUND, SALT THEREOF, CONDENSATE THEREOF, AND COMPOSITION THEREOF | FUJIFILM CORPORATION (JP) | 2010-11-11 | — | — | US | disclosed |
| CN-101868444-A | Acetylenic compound, salt thereof, condensate thereof, and composition thereof | FUJIFILM CORP | 2010-10-20 | — | — | CN | disclosed |
| EP-2202220-A1 | ACETYLENE COMPOUND, SALT THEREOF, CONDENSATE THEREOF, AND COMPOSITION THEREOF | Fujifilm Corporation (JP) | 2010-06-30 | — | — | EP | disclosed |