⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL8618212 | 1.00 | — | — | |
| SCHEMBL17495568 | 1.00 | — | — | |
| SCHEMBL502573 | 0.95 | — | — | |
| SCHEMBL2344061 | 0.86 | — | — | |
| SCHEMBL23466348 | 0.84 | — | — | |
| SCHEMBL7945191 | 0.82 | — | — | |
| SCHEMBL4053524 | 0.81 | — | — | |
| SCHEMBL11419694 | 0.80 | ALDH1A1 (0.32) | — | |
| SCHEMBL11829612 | 0.75 | — | — | |
| SCHEMBL15657149 | 0.75 | ALDH1A1 (0.33) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-2129643-A2 | HYDROGENATION OF CARYOPHYLLENE | E. I. Du Pont de Nemours and Company (US) | 2009-12-09 | — | — | EP | disclosed |
| WO-2008079250-A2 | HYDROGENATION OF CARYOPHYLLENE | E. I. DU PONT DE NEMOURS AND COMPANY (US) | 2008-07-03 | — | — | WO | disclosed |