⚠ 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 | |
|---|---|---|---|---|
| Acetic Acid SCHEMBL2995772 | 0.81 | DPP4 (0.33) | — | |
| Water SCHEMBL2016655 | 0.80 | PSEN1 (0.32) | — | |
| SCHEMBL7335663 | 0.79 | ALDH1A1 (0.38) | — | |
| SCHEMBL7347720 | 0.79 | ALDH1A1 (0.38) | — | |
| SCHEMBL901643 | 0.77 | ALDH1A1 (0.33) | — | |
| SCHEMBL343088 | 0.77 | ALDH1A1 (0.33) | — | |
| SCHEMBL4436290 | 0.76 | — | — | |
| SCHEMBL10440300 | 0.76 | — | — | |
| SCHEMBL12473382 | 0.74 | — | — | |
| SCHEMBL5322533 | 0.74 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1947129-B1 | PHOTORADICAL- AND PHOTOCATION-CURABLE COMPOSITION | KANEKA CORP (JP) | 2014-12-10 | — | — | EP | disclosed |
| US-20040241709-A1 | Visualizing high dimensional descriptors of molecular structures | PATTERSON DAVID E (US) | 2004-12-02 | — | — | US | disclosed |
| US-6675103-B1 | PRODUCING GRAPHICAL DISPLAYS THAT PRESENT ACCURATE QUALITATIVE REPRESENTATION OF DISTRIBUTION OF MOLECULAR STRUCTURES IN HIGH DIMENSIONAL SPACE OF MOLECULAR DESCRIPTORS | TRIPOS, INC. | 2004-01-06 | — | — | US | disclosed |