⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL4393999 | 0.73 | ALDH1A1 (0.33) | — | |
| SCHEMBL2497211 | 0.73 | — | — | |
| Water SCHEMBL28071716 | 0.71 | — | — | |
| Hydrochloric Acid SCHEMBL27945098 | 0.71 | — | — | |
| SCHEMBL11028859 | 0.69 | ALDH1A1 (0.35) | — | |
| SCHEMBL2497744 | 0.69 | — | — | |
| Ether SCHEMBL4525310 | 0.68 | ALDH1A1 (0.39) | — | |
| Ether SCHEMBL5486838 | 0.68 | — | — | |
| Ether SCHEMBL7076490 | 0.65 | ALDH1A1 (0.37) | — | |
| Ether SCHEMBL8743889 | 0.65 | ALDH1A1 (0.37) | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-3148693-B1 | CYCLIC BENT ALLENE METAL COMPLEXES | GOVERNING COUNCIL UNIV TORONTO (CA) | 2019-07-17 | — | — | EP | disclosed |