⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL47593 | 0.82 | TRPA1 (0.38) | — | |
| SCHEMBL1269248 | 0.74 | NAAA (0.44) | — | |
| SCHEMBL988586 | 0.70 | NAAA (0.52) | — | |
| SCHEMBL11748047 | 0.69 | CHRM2 (0.41) | — | |
| SCHEMBL7278493 | 0.67 | — | — | |
| Ethyl Isothiocyanate SCHEMBL287524 | 0.65 | — | — | |
| SCHEMBL7484301 | 0.65 | TSHR (0.30) | — | |
| Ethyl Isothiocyanate SCHEMBL27916476 | 0.63 | — | — | |
| SCHEMBL5393996 | 0.63 | — | — | |
| Ethyl Isothiocyanate SCHEMBL11120171 | 0.63 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-3336081-A1 | NOVEL COMPOUND, PRODUCTION METHOD THEREFOR, AND USE OF SAID COMPOUND | Microbial Chemistry Research Foundation (JP) | 2018-06-20 | — | — | EP | disclosed |