⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL296587 | 0.87 | — | — | |
| SCHEMBL5289461 | 0.70 | ALDH1A1 (0.43) | — | |
| Benzene SCHEMBL28274055 | 0.70 | — | — | |
| Benzene SCHEMBL6012075 | 0.69 | — | — | |
| Benzene SCHEMBL10778339 | 0.67 | — | — | |
| Benzene SCHEMBL1821858 | 0.67 | CA1 (0.67) | — | |
| Benzene SCHEMBL28246217 | 0.67 | — | — | |
| Benzene SCHEMBL4359019 | 0.67 | — | — | |
| Benzene SCHEMBL9562042 | 0.67 | — | — | |
| Benzene SCHEMBL27282100 | 0.66 | TP53 (0.43) | — |
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-104710363-B | Energy-containing compound 1（2,2,2 Trinitroethyl amine）3,5 binitropyrazoles and preparation method thereof | 中国工程物理研究院化工材料研究所 | 2017-08-29 | — | — | CN | disclosed |