⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL10270032 | 0.84 | — | — | |
| SCHEMBL841633 | 0.78 | ALDH1A1 (0.36) | — | |
| SCHEMBL9856228 | 0.78 | ALDH1A1 (0.36) | — | |
| Bicarbonate SCHEMBL3150969 | 0.75 | MEN1 (0.30) | — | |
| SCHEMBL34468849 | 0.75 | — | — | |
| SCHEMBL11215336 | 0.73 | — | — | |
| SCHEMBL16914443 | 0.67 | OPRM1 (0.30) | — | |
| SCHEMBL17106283 | 0.67 | — | — | |
| SCHEMBL17106271 | 0.67 | — | — | |
| SCHEMBL17111380 | 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-4419263-A | Liquid crystalline cyclohexylcarbonitrile derivatives | MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) | 1983-12-06 | — | — | US | disclosed |