⚠ 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 | |
|---|---|---|---|---|
| Benzene SCHEMBL28337751 | 1.00 | — | — | |
| SCHEMBL23391158 | 0.89 | — | — | |
| SCHEMBL31148939 | 0.79 | CYP3A4 (0.50) | — | |
| Benzene SCHEMBL109281 | 0.78 | TP53 (0.33) | — | |
| Benzene SCHEMBL43418 | 0.78 | TP53 (0.33) | — | |
| Benzene SCHEMBL1975628 | 0.78 | ESR1 (0.33) | — | |
| Benzene SCHEMBL717383 | 0.78 | TP53 (0.33) | — | |
| Benzene SCHEMBL6690782 | 0.78 | ESR1 (0.33) | — | |
| Benzene SCHEMBL6699341 | 0.78 | ESR1 (0.33) | — | |
| Benzene SCHEMBL1083511 | 0.78 | ESR1 (0.33) | — |
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-114656630-A | Preparation method of polyisocyanate modified toughened liquid nylon rotationally molded oil tank | 常州市东海橡胶厂有限公司 | 2022-06-24 | — | — | CN | disclosed |