⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL14158991 | 0.98 | — | — | |
| SCHEMBL883743 | 0.94 | — | — | |
| SCHEMBL16855420 | 0.91 | TRPA1 (0.30) | — | |
| SCHEMBL17917635 | 0.91 | TRPA1 (0.32) | — | |
| SCHEMBL12657299 | 0.90 | — | — | |
| SCHEMBL14143410 | 0.89 | TRPA1 (0.31) | — | |
| SCHEMBL12531091 | 0.89 | TRPA1 (0.31) | — | |
| SCHEMBL12333590 | 0.88 | — | — | |
| SCHEMBL19624040 | 0.87 | — | — | |
| SCHEMBL9607915 | 0.87 | — | — |
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-2222816-B1 | LIQUID-CRYSTALLINE MEDIUM | MERCK PATENT GMBH (DE) | 2012-10-17 | — | — | EP | disclosed |
| WO-2009080261-A1 | LIQUID-CRYSTALLINE MEDIUM | MERCK PATENT GMBH (DE) | 2009-07-02 | — | — | WO | disclosed |