⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2738533 | 0.82 | — | — | |
| SCHEMBL10207217 | 0.80 | — | — | |
| SCHEMBL16867551 | 0.80 | CA1 (0.32) | — | |
| SCHEMBL4451315 | 0.79 | AKR1B1 (0.32) | — | |
| SCHEMBL9581435 | 0.79 | — | — | |
| SCHEMBL6437772 | 0.77 | — | — | |
| SCHEMBL8053965 | 0.75 | AKR1B1 (0.42) | — | |
| SCHEMBL6438503 | 0.75 | ALDH1A1 (0.37) | — | |
| SCHEMBL28041319 | 0.75 | HIF1A (0.38) | — | |
| SCHEMBL16853109 | 0.74 | — | — |
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-101870643-B | Method for preparing acetic acid from super (near) critical water catalytic oxidizing biomass | UNIV SHANGHAI | 2013-03-06 | — | — | CN | disclosed |