⚠ 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 | |
|---|---|---|---|---|
| Butyl Isothiocyanate SCHEMBL152568 | 0.97 | — | — | |
| 1-Isothiocyanatohexane SCHEMBL28203389 | 0.90 | NAAA (0.95) | — | |
| Butyl Isothiocyanate SCHEMBL28049419 | 0.90 | NAAA (0.70) | — | |
| 1-Isothiocyanatopentane SCHEMBL175645 | 0.89 | — | — | |
| 1-Isothiocyanatoheptane SCHEMBL330703 | 0.86 | NAAA (1.00) | — | |
| SCHEMBL330890 | 0.86 | NAAA (1.00) | — | |
| SCHEMBL9831163 | 0.86 | NAAA (1.00) | — | |
| SCHEMBL10822521 | 0.86 | NAAA (1.00) | — | |
| SCHEMBL331790 | 0.86 | NAAA (1.00) | — | |
| 1-Isothiocyanatooctane SCHEMBL331051 | 0.86 | NAAA (1.00) | — |
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-103262853-B | Nutrient solution for raising glucosinolates in Chinese kale, preparation method and application method | HENAN ACADEMY AGRICULTURAL SCI | 2015-06-10 | — | — | CN | disclosed |
| CN-103262853-A | Nutrient solution for raising glucosinolates in Chinese kale, preparation method and application method | HENAN ACADEMY AGRICULTURAL SCI | 2013-08-28 | — | — | CN | disclosed |