⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9306419 | 1.00 | — | — | |
| SCHEMBL9307214 | 0.60 | — | — | |
| SCHEMBL9306077 | 0.60 | — | — | |
| SCHEMBL9306073 | 0.60 | — | — | |
| SCHEMBL11417367 | 0.54 | — | — | |
| SCHEMBL9637313 | 0.50 | KLKB1 (0.30) | — | |
| SCHEMBL11065980 | 0.50 | ALDH1A1 (0.38) | — | |
| 2-Methyl-(E)-2-Butenal SCHEMBL282722 | 0.50 | — | — | |
| 2-Methyl-(E)-2-Butenal SCHEMBL300163 | 0.50 | — | — | |
| SCHEMBL9510431 | 0.50 | ALDH1A1 (0.38) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-5296505-A | Reacting dithianepropenol with ethynyl-beta-ionol in presence of organomagnesium compound, hydrogenating triple bond, reducing diol with low-valency titanium | L'OREAL (FR) | 1994-03-22 | — | — | US | disclosed |
| US-5296611-A | Propenals substituted with a dithiane ring and processes for the preparation of these propenals | L'OREAL (FR) | 1994-03-22 | — | — | US | disclosed |