⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1301260 | 1.00 | — | — | |
| SCHEMBL1301261 | 1.00 | — | — | |
| 2-Methyl-(E)-2-Butenal SCHEMBL258721 | 0.82 | — | — | |
| 2-Methyl-(E)-2-Butenal SCHEMBL300163 | 0.82 | — | — | |
| 2-Methyl-(E)-2-Butenal SCHEMBL282722 | 0.82 | — | — | |
| SCHEMBL14953075 | 0.75 | — | — | |
| SCHEMBL16433595 | 0.75 | ALDH1A1 (0.31) | — | |
| SCHEMBL14953076 | 0.75 | — | — | |
| SCHEMBL11980402 | 0.73 | — | — | |
| SCHEMBL16389154 | 0.73 | — | — |
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-1996291-B1 | USE OF DIGITALIS-LIKE COMPOUNDS IN THE TREATMENT OF AFFECTIVE DISORDERS | YISSUM RES DEV CO (IL) | 2010-11-17 | — | — | EP | disclosed |