⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9675626 | 0.66 | — | — | |
| Allyl Isothiocyanate SCHEMBL900655 | 0.60 | TRPA1 (1.00) | — | |
| Allyl Isothiocyanate SCHEMBL41581 | 0.60 | — | — | |
| SCHEMBL28529031 | 0.60 | — | — | |
| Allyl Isothiocyanate SCHEMBL30306280 | 0.58 | — | — | |
| Allyl Isothiocyanate SCHEMBL9446558 | 0.58 | — | — | |
| Allyl Isothiocyanate SCHEMBL29036465 | 0.58 | — | — | |
| Allyl Isothiocyanate SCHEMBL9446554 | 0.58 | — | — | |
| SCHEMBL1074724 | 0.57 | — | — | |
| SCHEMBL1074725 | 0.57 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-1272443-C | Method for preparing isothiocyanic ester from cruciferae plants | NEW FUNCTIONAL FOOD DEV TECHNO (JP) | 2006-08-30 | — | — | CN | disclosed |
| CN-1405316-A | Method for preparing isothiocyanic ester from cruciferae plants | NEW FUNCTIONAL FOOD DEV TECHNO (JP) | 2003-03-26 | — | — | CN | disclosed |