⚠ 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 | |
|---|---|---|---|---|
| Acetaldehyde SCHEMBL27673280 | 0.84 | — | — | |
| Formic Acid SCHEMBL30208055 | 0.81 | ALDH1A1 (0.62) | — | |
| L-Alaninol SCHEMBL28061861 | 0.81 | — | — | |
| Formic Acid SCHEMBL7113470 | 0.81 | — | — | |
| Formic Acid SCHEMBL10584956 | 0.80 | — | — | |
| Isopropylamine SCHEMBL1489167 | 0.79 | — | — | |
| SCHEMBL56263 | 0.79 | — | — | |
| SCHEMBL37230 | 0.79 | — | — | |
| SCHEMBL56678 | 0.79 | — | — | |
| Butanol SCHEMBL10728027 | 0.78 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2018114732-A1 | PROCESS FOR PREPARING (4S)- OR (4R)-3,4-DIHYDROXY-2,6,6-TRIMETHYLCYCLOHEX-2-ENONE | BASF SE (DE) | 2018-06-28 | — | — | WO | disclosed |