⚠ 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 SCHEMBL27707140 | 0.88 | — | — | |
| Acetonitrile SCHEMBL350933 | 0.87 | — | — | |
| Acetonitrile SCHEMBL2562219 | 0.87 | TSHR (0.36) | — | |
| Acetonitrile SCHEMBL508545 | 0.87 | — | — | |
| Acetonitrile SCHEMBL6693864 | 0.87 | — | — | |
| Acetonitrile SCHEMBL10051948 | 0.87 | — | — | |
| Acetonitrile SCHEMBL1330624 | 0.87 | — | — | |
| Acetonitrile SCHEMBL1330705 | 0.87 | — | — | |
| Acetonitrile SCHEMBL1331294 | 0.87 | — | — | |
| Acetonitrile SCHEMBL10524251 | 0.87 | TSHR (0.36) | — |
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-1139925-A | 'Delta' 12,13-iso-taxol analogs, antineoplastic use and pharmaceutical compositions containing them | UPJOHN CO (US) | 1997-01-08 | — | — | CN | disclosed |