⚠ 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 | |
|---|---|---|---|---|
| Acrolein SCHEMBL4626653 | 0.88 | ALDH1A1 (0.44) | — | |
| Butadiene SCHEMBL896198 | 0.81 | — | — | |
| Acrolein SCHEMBL8060662 | 0.80 | — | — | |
| Acrolein SCHEMBL7181993 | 0.80 | — | — | |
| Acrylic Acid SCHEMBL7784601 | 0.80 | LMNA (0.46) | — | |
| Acrylonitrile SCHEMBL10992814 | 0.79 | — | — | |
| Acrolein SCHEMBL259012 | 0.79 | ALDH1A1 (0.57) | — | |
| Acrolein SCHEMBL2136224 | 0.76 | — | — | |
| Acrolein SCHEMBL15555068 | 0.76 | — | — | |
| Acrolein SCHEMBL11802967 | 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 |
|---|---|---|---|---|---|---|---|
| CN-112069743-A | Simulation calculation method for developing high performance liquid chromatography mobile phase | 中汽研汽车检验中心（天津）有限公司 | 2020-12-11 | — | — | CN | disclosed |