⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL27686633 | 0.79 | — | — | |
| SCHEMBL4154166 | 0.77 | — | — | |
| SCHEMBL9645799 | 0.77 | — | — | |
| SCHEMBL7897808 | 0.71 | NLRP3 (0.33) | — | |
| SCHEMBL7974252 | 0.71 | EPHX1 (0.34) | — | |
| SCHEMBL19285193 | 0.70 | — | — | |
| SCHEMBL12166731 | 0.69 | CYP3A4 (0.31) | — | |
| Bicarbonate SCHEMBL11272732 | 0.69 | APLNR (0.39) | — | |
| SCHEMBL31455461 | 0.67 | TP53 (0.34) | — | |
| Cyanide SCHEMBL28149772 | 0.67 | EPHX1 (0.32) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6177400-B1 | IMPROVING OR MODIFYING THE ODOR OF A PERFUME BY ADDING 4,6,6-TRIMETHYL-1,(3)-CYCLOHEX(ADI)ENE 1-SUBSTITUTED WITH ESTERS, ETHERS OR KETONES, SUCH AS (E)-1-(4,6,6-TRIMETHYL-1,3-CYCLOHEXADIEN-1-YL)-2-BUTEN-1-ONE | FIRMENICH SA (CH) | 2001-01-23 | — | — | US | disclosed |
| EP-0955290-A1 | Unsaturated ketones and their use in perfumery | FIRMENICH SA (CH) | 1999-11-10 | — | — | EP | disclosed |