⚠ 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 | |
|---|---|---|---|---|
| Diallyl Sulfide SCHEMBL45800 | 0.67 | — | — | |
| Diallyldisulfide SCHEMBL93944 | 0.67 | — | — | |
| Diallyl Sulfide SCHEMBL14764035 | 0.67 | ALOX5 (1.00) | — | |
| Diallyl Sulfide SCHEMBL4346718 | 0.67 | — | — | |
| Diallyldisulfide SCHEMBL18687005 | 0.67 | TRPA1 (1.00) | — | |
| SCHEMBL61513 | 0.65 | — | — | |
| SCHEMBL9351601 | 0.65 | — | — | |
| Diallyl Sulfide SCHEMBL5912153 | 0.64 | — | — | |
| Diallyl Sulfide SCHEMBL9280151 | 0.64 | — | — | |
| Diallyl Sulfide SCHEMBL5175822 | 0.64 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| JP-6239824-A | — | — | None | — | — | JP | disclosed |
| WO-2008155619-A2 | PREPARATION OF OPTICALLY-ACTIVE CYCLIC AMINO ACIDS | PFIZER INC. (US) | 2008-12-24 | — | — | WO | disclosed |
| JP-H06239824-A | ACETYLENE DERIVATIVE AND FUNGICIDE CONTAINING THE SAME | BASF AG | 1994-08-30 | — | — | JP | disclosed |