⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL251107 | 1.00 | — | — | |
| SCHEMBL398209 | 1.00 | — | — | |
| SCHEMBL1929701 | 0.97 | — | — | |
| SCHEMBL596991 | 0.90 | — | — | |
| SCHEMBL598108 | 0.83 | — | — | |
| Butadiene SCHEMBL11593973 | 0.75 | ALDH1A1 (0.35) | — | |
| SCHEMBL11053845 | 0.75 | ALDH1A1 (0.46) | — | |
| SCHEMBL4555494 | 0.75 | — | — | |
| SCHEMBL304571 | 0.73 | ALDH1A1 (0.38) | — | |
| SCHEMBL2499145 | 0.73 | ALDH1A1 (0.38) | — |
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-0718287-A2 | Piperazine derivatives, medicaments containing them, their use, and processes for their preparation | Dr. Karl Thomae GmbH (DE) | 1996-06-26 | — | — | EP | disclosed |