⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL16566706 | 0.80 | CYP1A1 (0.34) | — | |
| SCHEMBL2813618 | 0.75 | PTPN1 (0.34) | — | |
| SCHEMBL2888713 | 0.74 | CYP1A1 (0.31) | — | |
| SCHEMBL2887966 | 0.70 | — | — | |
| SCHEMBL2890279 | 0.69 | MAPT (0.34) | — | |
| SCHEMBL2890241 | 0.69 | CRHR1 (0.34) | — | |
| SCHEMBL2890437 | 0.66 | RAPGEF4 (0.33) | — | |
| SCHEMBL27794425 | 0.65 | ESR1 (0.37) | — | |
| SCHEMBL2888710 | 0.64 | EGFR (0.36) | — | |
| SCHEMBL2888066 | 0.64 | — | — |
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 2 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 |
| EP-2202220-A1 | ACETYLENE COMPOUND, SALT THEREOF, CONDENSATE THEREOF, AND COMPOSITION THEREOF | Fujifilm Corporation (JP) | 2010-06-30 | — | — | EP | disclosed |