⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL964131 | 0.97 | — | — | |
| Acetone SCHEMBL819001 | 0.92 | TSHR (0.60) | — | |
| Acetic Acid SCHEMBL8981897 | 0.87 | TSHR (0.55) | — | |
| Dimethyl Succinate SCHEMBL27460710 | 0.82 | TSHR (0.93) | — | |
| SCHEMBL827890 | 0.81 | — | — | |
| SCHEMBL5098798 | 0.79 | — | — | |
| SCHEMBL8407685 | 0.79 | TSHR (0.44) | — | |
| Biphenyl SCHEMBL28779297 | 0.79 | ALDH1A1 (0.47) | — | |
| Dimethyl Succinate SCHEMBL28054469 | 0.78 | TSHR (1.00) | — | |
| Dimethyl Succinate SCHEMBL10213 | 0.78 | TSHR (1.00) | — |
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-108047268-A | A kind of miscellaneous two ring of -5- alkyl [3.3.3] the hendecane class compound of 1- azepines -5- germanium, synthetic method and application | 中国科学技术大学 | 2018-05-18 | — | — | CN | disclosed |