⚠ 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 | |
|---|---|---|---|---|
| Propionitrile SCHEMBL15485 | 1.00 | — | — | |
| Propionitrile SCHEMBL27701221 | 1.00 | — | — | |
| Propionitrile SCHEMBL2872825 | 1.00 | — | — | |
| Propionitrile SCHEMBL9356849 | 0.95 | — | — | |
| Propionitrile SCHEMBL11133901 | 0.95 | — | — | |
| Propionitrile SCHEMBL4167227 | 0.95 | ALDH1A1 (0.90) | — | |
| Propionitrile SCHEMBL11859296 | 0.95 | — | — | |
| Propionitrile SCHEMBL7745947 | 0.95 | — | — | |
| Propionitrile SCHEMBL6900957 | 0.95 | — | — | |
| Propionitrile SCHEMBL30070946 | 0.95 | — | — |
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-106179362-A | A kind of prepare the catalyst of propionitrile, its preparation method and using method and device | 中国石油化工股份有限公司 | 2016-12-07 | — | — | CN | disclosed |