⚠ 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 | |
|---|---|---|---|---|
| Ammonia Solution, Strong SCHEMBL5462398 | 0.97 | — | — | |
| SCHEMBL17469732 | 0.77 | CA2 (0.37) | — | |
| SCHEMBL27717869 | 0.77 | NLRP3 (0.32) | — | |
| SCHEMBL17456574 | 0.74 | CA2 (0.35) | — | |
| SCHEMBL5492000 | 0.74 | — | — | |
| SCHEMBL17469713 | 0.74 | — | — | |
| SCHEMBL5558118 | 0.72 | — | — | |
| Phosphine SCHEMBL28669663 | 0.72 | NLRP3 (0.36) | — | |
| SCHEMBL17456512 | 0.72 | NLRP3 (0.36) | — | |
| SCHEMBL17469832 | 0.70 | FNTA (0.37) | — |
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-113999138-A | Method for rapidly synthesizing citral from methylheptenone | 万华化学集团股份有限公司 | 2022-02-01 | — | — | CN | disclosed |