⚠ 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 | |
|---|---|---|---|---|
| 3-Methyl-(E)-2-Butenal SCHEMBL250376 | 0.96 | — | — | |
| 3-Methyl-(E)-2-Butenal SCHEMBL16862200 | 0.96 | ALDH1A1 (0.43) | — | |
| 3-Methyl-(E)-2-Butenal SCHEMBL28076322 | 0.92 | — | — | |
| 3-Methyl-(E)-2-Butenal SCHEMBL27957860 | 0.92 | — | — | |
| 3-Methyl-(E)-2-Butenal SCHEMBL6364571 | 0.92 | — | — | |
| 3-Methyl-(E)-2-Butenal SCHEMBL28327622 | 0.92 | — | — | |
| 3-Methyl-(E)-2-Butenal SCHEMBL28109738 | 0.89 | — | — | |
| 3-Methyl-(E)-2-Butenal SCHEMBL28678511 | 0.87 | ALDH1A1 (0.36) | — | |
| 3-Methyl-(E)-2-Butenal SCHEMBL11070534 | 0.86 | ALDH1A1 (0.39) | — | |
| 3-Methyl-(E)-2-Butenal SCHEMBL28225138 | 0.86 | ALDH1A1 (0.39) | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-107982095-B | Preparation method of sustained-release solid microspheres with anti-wrinkle effect | 珀莱雅化妆品股份有限公司 | 2020-03-27 | — | — | CN | disclosed |