⚠ 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 | |
|---|---|---|---|---|
| Butane SCHEMBL9844530 | 0.80 | ALOX15 (0.32) | — | |
| Ethyl Hydrogen Phosphonate SCHEMBL26482 | 0.73 | ALDH1A1 (0.32) | — | |
| Butane SCHEMBL10785306 | 0.73 | PAM (0.36) | — | |
| Butane SCHEMBL10974230 | 0.73 | CES2 (0.39) | — | |
| SCHEMBL974946 | 0.72 | — | — | |
| Butane SCHEMBL9463540 | 0.72 | — | — | |
| Ethyl Hydrogen Phosphonate SCHEMBL28780296 | 0.70 | TDP1 (0.52) | — | |
| Butane SCHEMBL10937059 | 0.70 | TSHR (0.39) | — | |
| Butane SCHEMBL4247130 | 0.69 | TSHR (0.31) | — | |
| Butane SCHEMBL1378345 | 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-0370990-A1 | Herbicidal substituted pyrazoles | MONSANTO COMPANY (US) | 1990-05-30 | — | — | EP | disclosed |