⚠ 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 | |
|---|---|---|---|---|
| Nitromethane SCHEMBL27366359 | 0.85 | — | — | |
| Nitromethane SCHEMBL525 | 0.85 | — | — | |
| Nitromethane SCHEMBL29707679 | 0.85 | — | — | |
| Nitroethane SCHEMBL1011599 | 0.84 | — | — | |
| Nitromethane SCHEMBL9451022 | 0.84 | — | — | |
| Nitromethane SCHEMBL28098297 | 0.81 | — | — | |
| Pentane SCHEMBL26986723 | 0.81 | — | — | |
| Hexane SCHEMBL2790499 | 0.81 | ALDH1A1 (0.60) | — | |
| Nitromethane SCHEMBL8771927 | 0.80 | — | — | |
| Nitromethane SCHEMBL17162023 | 0.80 | — | — |
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-106432140-A | Synthesis method of tamoxifen drug intermediate epibromohydrin | 厦门市凯尔利信息科技有限公司 | 2017-02-22 | — | — | CN | claimed |