⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11406679 | 0.59 | ALDH1A1 (0.31) | — | |
| SCHEMBL9689299 | 0.57 | — | — | |
| Acetonitrile SCHEMBL27671705 | 0.56 | — | — | |
| Propionitrile SCHEMBL27701221 | 0.56 | — | — | |
| Propionitrile SCHEMBL2872825 | 0.56 | — | — | |
| Propionitrile SCHEMBL28117218 | 0.56 | — | — | |
| Propionitrile SCHEMBL15485 | 0.56 | — | — | |
| Propane SCHEMBL27304070 | 0.56 | — | — | |
| SCHEMBL914512 | 0.56 | — | — | |
| Propane SCHEMBL11425893 | 0.53 | CA1 (0.60) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4988774-A | Cyano-containing polymers | BAYER AKTIENGESELLSCHAFT (DE) | 1991-01-29 | — | — | US | disclosed |
| EP-0305800-A2 | Polymers containing nitrilic groups | BAYER AG (DE) | 1989-03-08 | — | — | EP | disclosed |