⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL576290 | 0.76 | ALDH1A1 (0.36) | — | |
| SCHEMBL1193863 | 0.72 | — | — | |
| SCHEMBL678343 | 0.72 | — | — | |
| SCHEMBL28679463 | 0.71 | — | — | |
| SCHEMBL6722950 | 0.69 | — | — | |
| Methyl Alcohol SCHEMBL27971014 | 0.69 | TDP1 (0.35) | — | |
| SCHEMBL7668632 | 0.69 | — | — | |
| SCHEMBL4009786 | 0.67 | — | — | |
| SCHEMBL11303032 | 0.67 | — | — | |
| SCHEMBL29152439 | 0.67 | — | — |
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-4760158-A | Cyclic halonitriles | JOHN WYETH & BROTHER LIMITED (GB) | 1988-07-26 | — | — | US | disclosed |