⚠ 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 | |
|---|---|---|---|---|
| Fluoride Ion SCHEMBL944559 | 0.91 | — | — | |
| Fluoride Ion SCHEMBL64630 | 0.83 | — | — | |
| SCHEMBL29372284 | 0.82 | — | — | |
| Isobutane SCHEMBL11664437 | 0.73 | — | — | |
| SCHEMBL3836952 | 0.73 | — | — | |
| Water SCHEMBL105621 | 0.73 | — | — | |
| Bromide SCHEMBL125963 | 0.73 | — | — | |
| Iodide SCHEMBL660342 | 0.73 | — | — | |
| Hydrochloric Acid SCHEMBL123265 | 0.73 | — | — | |
| Isobutane SCHEMBL29140194 | 0.73 | ALDH1A1 (0.43) | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5008425-A | Trifluoromethylation of carbonyl compounds | ETHYL CORPORATION (US) | 1991-04-16 | — | — | US | disclosed |
| EP-0336371-A2 | Gem-disubstituted cyclohexadienones and their production | ETHYL CORPORATION (US) | 1989-10-11 | — | — | EP | disclosed |
| US-4871877-A | Gem-disubstituted cyclohexadienones and their production | ETHYL CORPORATION (US) | 1989-10-03 | — | — | US | disclosed |
| US-4845258-A | Production of gem-disubstituted cyclohexadienones | ETHYL CORPORATION (US) | 1989-07-04 | — | — | US | disclosed |