⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL6237606 | 0.86 | KDM4E (0.31) | — | |
| SCHEMBL6236418 | 0.83 | GAA (0.30) | — | |
| SCHEMBL9500447 | 0.78 | — | — | |
| SCHEMBL17931807 | 0.73 | — | — | |
| SCHEMBL244419 | 0.73 | GAA (0.39) | — | |
| SCHEMBL6236205 | 0.71 | — | — | |
| SCHEMBL6234400 | 0.71 | CYP2C19 (0.33) | — | |
| SCHEMBL49751 | 0.70 | TSHR (0.31) | — | |
| SCHEMBL23353913 | 0.67 | — | — | |
| SCHEMBL245291 | 0.67 | ALDH1A1 (0.30) | — |
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-2005003759-A1 | A METHOD FOR ANALYSIS OF A BEVERAGE | NATIONAL UNIVERSITY OF SINGAPORE (SG) | 2005-01-13 | — | — | WO | disclosed |