⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11447481 | 0.81 | CYP1A2 (0.32) | — | |
| SCHEMBL11447479 | 0.81 | CYP1A2 (0.32) | — | |
| SCHEMBL5266401 | 0.77 | CYP1A2 (0.32) | — | |
| SCHEMBL113909 | 0.73 | ALDH1A1 (0.36) | — | |
| SCHEMBL11447399 | 0.72 | ALDH1A1 (0.44) | — | |
| SCHEMBL11455730 | 0.72 | PTPN1 (0.38) | — | |
| SCHEMBL11455729 | 0.68 | NR3C1 (0.35) | — | |
| SCHEMBL11455728 | 0.68 | NR3C1 (0.35) | — | |
| SCHEMBL11455727 | 0.68 | NR3C1 (0.35) | — | |
| SCHEMBL11466365 | 0.66 | CCR2 (0.31) | — |
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-4226892-A | Flavoring with cycloaliphatic unsaturated ketones | FIRMENICH SA (CH) | 1980-10-07 | — | — | US | disclosed |
| US-4187863-A | Cycloaliphatic unsaturated ketones as odor and taste modifying agents in tobacco products | FIRMENICH SA (CH) | 1980-02-12 | — | — | US | disclosed |
| US-3975310-A | PERFUME | FIRMENICH S.A. (CH) | 1976-08-17 | — | — | US | disclosed |
| US-3931326-A | FLAVOR, TASTE, ODOR, PERFUMES | FIRMENICH SA (CH) | 1976-01-06 | — | — | US | disclosed |