⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11501557 | 1.00 | — | — | |
| SCHEMBL11647383 | 0.76 | — | — | |
| SCHEMBL11647378 | 0.76 | — | — | |
| SCHEMBL11501688 | 0.71 | APLNR (0.34) | — | |
| SCHEMBL11584913 | 0.70 | APLNR (0.33) | — | |
| SCHEMBL11584918 | 0.70 | APLNR (0.33) | — | |
| SCHEMBL7103776 | 0.69 | UGT2B7 (0.33) | — | |
| Acetaldehyde SCHEMBL11521750 | 0.66 | APLNR (0.38) | — | |
| SCHEMBL23457777 | 0.65 | APLNR (0.43) | — | |
| SCHEMBL30879578 | 0.65 | APLNR (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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4175569-A | Substituted-1-ocetyl-3,3-dimethylcyclohexane employed in flavoring tobacco compositions | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1979-11-27 | — | — | US | disclosed |
| US-4102928-A | REACTING AN ALLYLIC HALIDE WITH 1-ACETYL-3,3-DIMETHYL-CYCLOHEXANE IN THE PRESENCE OF A CROWN ETHER, POTASSIUM HYDROXIDE, AND TOLUENE | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1978-07-25 | — | — | US | disclosed |
| US-4081479-A | ORGANOLEPTIC, ODORS, FLAVORS | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1978-03-28 | — | — | US | disclosed |