⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL8168918 | 0.74 | CYP2C19 (0.31) | — | |
| SCHEMBL351046 | 0.71 | — | — | |
| SCHEMBL2925248 | 0.70 | — | — | |
| SCHEMBL2279386 | 0.68 | CYP2C9 (0.34) | — | |
| SCHEMBL5710801 | 0.67 | — | — | |
| SCHEMBL2276576 | 0.67 | NUDT1 (0.32) | — | |
| SCHEMBL207064 | 0.66 | — | — | |
| SCHEMBL1691164 | 0.65 | DGAT1 (0.33) | — | |
| SCHEMBL2839597 | 0.65 | ALDH1A1 (0.36) | — | |
| SCHEMBL3739272 | 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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20100279936-A1 | SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES | LEO PHARMA A/S (DK) | 2010-11-04 | — | — | US | disclosed |
| EP-2061449-A1 | SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES | Leo Pharma A/S (DK) | 2009-05-27 | — | — | EP | disclosed |
| WO-2008019690-A1 | SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES | LEO PHARMA A/S (DK) | 2008-02-21 | — | — | WO | disclosed |