⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11223481 | 0.98 | TRPA1 (0.63) | — | |
| SCHEMBL11221370 | 0.98 | TRPA1 (0.63) | — | |
| SCHEMBL11847334 | 0.93 | — | — | |
| SCHEMBL2892801 | 0.82 | — | — | |
| SCHEMBL28676426 | 0.80 | TRPA1 (0.38) | — | |
| SCHEMBL20391 | 0.79 | MIF (0.33) | — | |
| SCHEMBL331429 | 0.78 | TRPA1 (0.40) | — | |
| SCHEMBL3690807 | 0.78 | TRPA1 (0.40) | — | |
| SCHEMBL484024 | 0.78 | TRPA1 (0.40) | — | |
| Erucin SCHEMBL435774 | 0.76 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| JP-2008137899-A | METHOD FOR PRODUCING 4-METHYLTHIO-3-BUTENYLISOTHIOCYANATE | KUREHA CORP | 2008-06-19 | — | — | JP | disclosed |