⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL27782638 | 0.82 | — | — | |
| SCHEMBL19600811 | 0.79 | — | — | |
| Lithium Ion SCHEMBL9824424 | 0.78 | TRPA1 (0.41) | — | |
| SCHEMBL7001944 | 0.77 | TRPA1 (0.40) | — | |
| SCHEMBL5724792 | 0.77 | MIF (0.41) | — | |
| SCHEMBL5125654 | 0.70 | CHRM1 (0.43) | — | |
| SCHEMBL20181373 | 0.69 | TRPA1 (0.41) | — | |
| SCHEMBL20181374 | 0.69 | TRPA1 (0.41) | — | |
| SCHEMBL17108743 | 0.65 | — | — | |
| SCHEMBL1456991 | 0.64 | TRPA1 (0.45) | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2023133494-A2 | OIL-BASED ISOTHIOCYANATE PRODUCTS AND PROCESSES FOR PREPARING OIL-BASED ISOTHIOCYANATE PRODUCTS | BRASSICA PROTECTION PRODUCTS LLC (US) | 2023-07-13 | — | — | WO | disclosed |