⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL407085 | 0.79 | CYP19A1 (0.44) | — | |
| SCHEMBL28076845 | 0.77 | — | — | |
| SCHEMBL210521 | 0.75 | — | — | |
| SCHEMBL28304083 | 0.75 | — | — | |
| SCHEMBL1973073 | 0.75 | — | — | |
| SCHEMBL27628853 | 0.75 | NFKB1 (0.35) | — | |
| SCHEMBL4706875 | 0.75 | — | — | |
| SCHEMBL14384886 | 0.75 | — | — | |
| SCHEMBL21396046 | 0.75 | — | — | |
| Water SCHEMBL28716806 | 0.73 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-113278104-A | Quaternary ammonium salt surfactant and preparation method thereof | 江苏理工学院 | 2021-08-20 | — | — | CN | disclosed |