⚠ 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 | |
|---|---|---|---|---|
| Dimethylketone Cyanohydrin SCHEMBL29665840 | 0.73 | — | — | |
| Dimethylketone Cyanohydrin SCHEMBL27317753 | 0.73 | TDP1 (0.38) | — | |
| Dimethylketone Cyanohydrin SCHEMBL34145 | 0.73 | — | — | |
| SCHEMBL277083 | 0.70 | — | — | |
| Dimethylketone Cyanohydrin SCHEMBL27743725 | 0.70 | — | — | |
| Dimethylketone Cyanohydrin SCHEMBL27982437 | 0.70 | — | — | |
| Dimethylketone Cyanohydrin SCHEMBL16177662 | 0.67 | — | — | |
| SCHEMBL190199 | 0.67 | ALDH1A1 (0.33) | — | |
| SCHEMBL26776 | 0.64 | — | — | |
| SCHEMBL51681 | 0.64 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-0032419-A2 | Process for the detoxification of aqueous media | Interox Chemicals Limited (GB) | 1981-07-22 | — | — | EP | disclosed |