⚠ 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 | |
|---|---|---|---|---|
| 1,3-Butanediol SCHEMBL576299 | 0.98 | — | — | |
| Trifluoromethanesulfonic Acid SCHEMBL576012 | 0.92 | TP53 (0.32) | — | |
| 1,3-Butanediol SCHEMBL576111 | 0.87 | CA1 (0.32) | — | |
| 1,3-Butanediol SCHEMBL576281 | 0.86 | CA2 (0.37) | — | |
| 1,3-Butanediol SCHEMBL575257 | 0.85 | TP53 (0.31) | — | |
| Propylene Glycol SCHEMBL575600 | 0.84 | TDP1 (0.43) | — | |
| 1,3-Butanediol SCHEMBL575792 | 0.83 | ALDH1A1 (0.31) | — | |
| 1,3-Butanediol SCHEMBL576162 | 0.82 | TP53 (0.31) | — | |
| Trifluoromethanesulfonic Acid SCHEMBL2239043 | 0.82 | ALDH1A1 (0.33) | — | |
| 1,3-Butanediol SCHEMBL576096 | 0.81 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-2418723-A1 | Nonaqueous electrolyte for secondary battery and nonaqueous-electrolyte secondary battery employing the same | Mitsubishi Chemical Corporation (JP) | 2012-02-15 | — | — | EP | disclosed |