⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7910372 | 0.76 | — | — | |
| SCHEMBL7910374 | 0.76 | — | — | |
| SCHEMBL8986771 | 0.72 | — | — | |
| SCHEMBL12345364 | 0.68 | — | — | |
| SCHEMBL15958813 | 0.68 | — | — | |
| SCHEMBL13950843 | 0.68 | — | — | |
| SCHEMBL9099969 | 0.67 | ALDH1A1 (0.59) | — | |
| SCHEMBL437433 | 0.67 | — | — | |
| SCHEMBL3949923 | 0.67 | — | — | |
| SCHEMBL14099597 | 0.67 | — | — |
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-112979517-A | Novel allyl isothiocyanate process | 徐州诺特化工有限公司 | 2021-06-18 | — | — | CN | disclosed |