⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2579 | 0.96 | — | — | |
| Methylamine SCHEMBL10877320 | 0.89 | ALOX15 (0.32) | — | |
| Dimethylamine SCHEMBL27490051 | 0.86 | — | — | |
| Ethylamine SCHEMBL11779518 | 0.86 | ALOX15 (0.30) | — | |
| Tert-Butylamine SCHEMBL10877117 | 0.83 | LMNA (0.30) | — | |
| Diethylamine SCHEMBL28975608 | 0.81 | TP53 (0.47) | — | |
| SCHEMBL7518080 | 0.76 | — | — | |
| SCHEMBL10875002 | 0.76 | — | — | |
| Di(Hydroxyethyl)Ether SCHEMBL2474878 | 0.76 | TSHR (0.53) | — | |
| SCHEMBL7709726 | 0.76 | — | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8829196-B2 | TRPA1 antagonists | MERCK SHARP & DOHME CORP. (US) | 2014-09-09 | — | — | US | disclosed |
| EP-2485737-B1 | NOVEL TRPA1 ANTAGONISTS | MERCK SHARP & DOHME (US) | 2014-06-25 | — | — | EP | disclosed |
| EP-2485737-A1 | NOVEL TRPA1 ANTAGONISTS | Merck Sharp & Dohme Corp. (US) | 2012-08-15 | — | — | EP | disclosed |
| US-20120196894-A1 | NOVEL TRPA1 ANTAGONISTS | SCHERING CORPORATION | 2012-08-02 | — | — | US | disclosed |
| WO-2011043954-A1 | NOVEL TRPA1 ANTAGONISTS | MERCK SHARP & DOHME CORP. (US) | 2011-04-14 | — | — | WO | disclosed |