⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL6996769 | 1.00 | — | — | |
| Crotonaldehyde SCHEMBL9144942 | 0.65 | TRPA1 (0.58) | — | |
| SCHEMBL3325904 | 0.65 | — | — | |
| SCHEMBL3939267 | 0.65 | — | — | |
| SCHEMBL10220 | 0.62 | — | — | |
| SCHEMBL8182233 | 0.61 | ALDH1A1 (0.30) | — | |
| SCHEMBL7495299 | 0.61 | ALDH1A1 (0.30) | — | |
| SCHEMBL5328842 | 0.59 | — | — | |
| SCHEMBL27683 | 0.59 | — | — | |
| SCHEMBL110025 | 0.59 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2000066588-A1 | DIRECT C-14 OXIDATION OF OPIOIDS | THE GOVERNMENT OF THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY, DEPARTMENTOF HEALTH A ND HUMAN SERVICES (US) | 2000-11-09 | — | — | WO | disclosed |