⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL100297 | 0.95 | — | — | |
| Hydrochloric Acid SCHEMBL4078190 | 0.90 | — | — | |
| SCHEMBL27750845 | 0.90 | — | — | |
| SCHEMBL4158386 | 0.90 | ALDH1A1 (0.90) | — | |
| SCHEMBL8806417 | 0.86 | — | — | |
| Methylene Chloride SCHEMBL27593379 | 0.82 | — | — | |
| Carbon Monoxide SCHEMBL4148889 | 0.79 | ALDH1A1 (0.69) | — | |
| Carbon Monoxide SCHEMBL4158447 | 0.79 | ALDH1A1 (0.69) | — | |
| Carbon Monoxide SCHEMBL4154106 | 0.79 | ALDH1A1 (0.69) | — | |
| Carbon Monoxide SCHEMBL4149295 | 0.79 | ALDH1A1 (0.69) | — |
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-0518270-A1 | Method for the preparation of sugar epitopes | MERCK PATENT GmbH (DE) | 1992-12-16 | — | — | EP | disclosed |