⚠ 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 | |
|---|---|---|---|---|
| Allyl Isothiocyanate SCHEMBL41581 | 0.76 | — | — | |
| Allyl Isothiocyanate SCHEMBL900655 | 0.76 | TRPA1 (1.00) | — | |
| SCHEMBL28028925 | 0.76 | — | — | |
| Allyl Isothiocyanate SCHEMBL27597400 | 0.75 | TRPA1 (0.84) | — | |
| Allyl Isothiocyanate SCHEMBL9446558 | 0.74 | — | — | |
| Allyl Isothiocyanate SCHEMBL9446554 | 0.74 | — | — | |
| Allyl Isothiocyanate SCHEMBL29036465 | 0.74 | — | — | |
| Allyl Isothiocyanate SCHEMBL30306280 | 0.74 | — | — | |
| SCHEMBL9686684 | 0.72 | — | — | |
| Allyl Isothiocyanate SCHEMBL1091916 | 0.72 | — | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20100260737-A1 | COMBINATION BETWEEN AN ISOTHIOCYANATE AND LEVODOPA FOR PARKINSON'S DISEASE TREATMENT | ALMA MATER STUDIORUM - UNIVERSITA' DI BOLOGNA (IT) | 2010-10-14 | — | — | US | claimed |
| EP-2229166-A1 | COMBINATION BETWEEN AN ISOTHIOCYANATE AND LEVODOPA FOR PARKINSON'S DISEASE TREATMENT | Alma Mater Studiorum - Università di Bologna (IT) | 2010-09-22 | — | — | EP | claimed |
| WO-2009083871-A1 | COMBINATION BETWEEN AN ISOTHIOCYANATE AND LEVODOPA FOR PARKINSON'S DISEASE TREATMENT | ALMA MATER STUDIORUM - UNIVERSITA' DI BOLOGNA (IT) | 2009-07-09 | — | — | WO | claimed |
| US-20100260737-A1 | COMBINATION BETWEEN AN ISOTHIOCYANATE AND LEVODOPA FOR PARKINSON'S DISEASE TREATMENT | ALMA MATER STUDIORUM - UNIVERSITA' DI BOLOGNA (IT) | 2010-10-14 | — | — | US | disclosed |