⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2775806 | 0.82 | CYP2C19 (0.44) | — | |
| SCHEMBL16882603 | 0.81 | GABRR1 (0.37) | — | |
| SCHEMBL11311530 | 0.81 | GABRR1 (0.37) | — | |
| SCHEMBL6889464 | 0.80 | — | — | |
| SCHEMBL19754022 | 0.80 | — | — | |
| SCHEMBL23056594 | 0.79 | — | — | |
| Hydrochloric Acid SCHEMBL1654653 | 0.78 | — | — | |
| SCHEMBL5665861 | 0.76 | ALDH1A1 (0.43) | — | |
| SCHEMBL1177351 | 0.76 | GABRR1 (0.54) | — | |
| SCHEMBL18052197 | 0.76 | GABRR1 (0.54) | — |
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-116634990-A | Compositions comprising one or more (bio) -alkanediols with active ingredients | 西姆莱斯股份公司 | 2023-08-22 | — | — | CN | disclosed |