⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL19550921 | 0.75 | — | — | |
| SCHEMBL28259054 | 0.73 | ESR1 (0.33) | — | |
| SCHEMBL21406551 | 0.70 | — | — | |
| SCHEMBL22798405 | 0.65 | — | — | |
| SCHEMBL20673037 | 0.60 | — | — | |
| SCHEMBL6473447 | 0.57 | TRPA1 (0.32) | — | |
| SCHEMBL11771323 | 0.57 | — | — | |
| SCHEMBL1133789 | 0.57 | — | — | |
| SCHEMBL2342993 | 0.53 | — | — | |
| SCHEMBL18652968 | 0.50 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-105026367-A | Method for producing isothiocyanate, composition for transporting and storing N-substituted-O-substituted thiocarbamate, and isothiocyanate composition | ASAHI KASEI CHEMICALS CORP | 2015-11-04 | — | — | CN | disclosed |