⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL27809129 | 0.89 | KDM4E (0.39) | — | |
| SCHEMBL7259993 | 0.86 | KDM4E (0.35) | — | |
| SCHEMBL27646301 | 0.85 | KDM4E (0.30) | — | |
| SCHEMBL1271011 | 0.82 | KDM4E (0.30) | — | |
| SCHEMBL7261530 | 0.81 | ALDH1A1 (0.35) | — | |
| Hydrochloric Acid SCHEMBL4428378 | 0.81 | — | — | |
| SCHEMBL2226184 | 0.78 | CYP1A2 (0.32) | — | |
| SCHEMBL17391664 | 0.74 | PTGS2 (0.38) | — | |
| SCHEMBL8189724 | 0.73 | KDM4E (0.34) | — | |
| SCHEMBL6804334 | 0.73 | CYP1A1 (0.33) | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-109433270-B | Catalyst for preparing isooctanoic acid by oxidizing isooctaldehyde, preparation method thereof and method for preparing isooctanoic acid | 万华化学集团股份有限公司 | 2021-05-14 | — | — | CN | disclosed |
| CN-109433270-A | A kind of different octanal oxidation prepares catalyst of isooctyl acid and preparation method thereof, and the method for preparing isooctyl acid | 万华化学集团股份有限公司 | 2019-03-08 | — | — | CN | disclosed |