⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL10457239 | 0.80 | MEN1 (0.33) | — | |
| SCHEMBL11599305 | 0.76 | CETP (0.36) | — | |
| SCHEMBL11501517 | 0.71 | — | — | |
| SCHEMBL27818466 | 0.68 | CYP2C19 (0.41) | — | |
| SCHEMBL11428508 | 0.66 | — | — | |
| SCHEMBL2439508 | 0.64 | ALOX5 (0.30) | — | |
| SCHEMBL10176438 | 0.64 | — | — | |
| Acetic Acid SCHEMBL4356996 | 0.64 | FFAR3 (0.39) | — | |
| SCHEMBL28808035 | 0.63 | SMN1; SMN2 (0.38) | — | |
| SCHEMBL10285359 | 0.63 | CETP (0.38) | — |
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-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 |