⚠ 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 | |
|---|---|---|---|---|
| Diallyldisulfide SCHEMBL18687005 | 0.83 | TRPA1 (1.00) | — | |
| Diallyldisulfide SCHEMBL93944 | 0.83 | — | — | |
| Diallyldisulfide SCHEMBL9398506 | 0.76 | TRPA1 (0.85) | — | |
| Diallyldisulfide SCHEMBL2813704 | 0.71 | TRPA1 (0.73) | — | |
| SCHEMBL1395529 | 0.71 | — | — | |
| Allitridin SCHEMBL562845 | 0.69 | — | — | |
| Allitridin SCHEMBL28776713 | 0.69 | TRPA1 (1.00) | — | |
| Diallyl Tetrasulfide SCHEMBL389609 | 0.69 | TRPA1 (0.86) | — | |
| SCHEMBL10658123 | 0.69 | — | — | |
| Diallyldisulfide SCHEMBL22291683 | 0.69 | TRPA1 (0.69) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-0048953-B1 | BETA-LACTAM ANTIBIOTICS | E.R. Squibb & Sons, Inc. (US) | 1988-03-09 | — | — | EP | claimed |
| US-4762922-A | 2-oxo-1-[[(substituted sulfonyl)amino]-carbonyl]azetidines | SQUIBB CORPORATION (US) | 1988-08-09 | — | — | US | disclosed |