⚠ 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 | |
|---|---|---|---|---|
| Acetonitrile SCHEMBL27520973 | 0.84 | — | — | |
| Water SCHEMBL9717741 | 0.83 | ALDH1A1 (0.91) | — | |
| Water SCHEMBL4994101 | 0.83 | — | — | |
| SCHEMBL5547539 | 0.81 | TDP1 (0.69) | — | |
| Acrylonitrile SCHEMBL50468 | 0.81 | — | — | |
| SCHEMBL14855 | 0.79 | — | — | |
| SCHEMBL20661241 | 0.79 | ALDH1A1 (1.00) | — | |
| SCHEMBL1331930 | 0.79 | — | — | |
| SCHEMBL322832 | 0.79 | ALDH1A1 (1.00) | — | |
| Acrylonitrile SCHEMBL28770036 | 0.79 | ALDH1A1 (0.59) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-4141925-A | Separating unequally saturated hydrocarbons with monovalent copper salt solutions in β-methoxypropionitrile | PAVLOV STANISLAV J | 1979-02-27 | — | — | US | disclosed |