⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL18650477 | 0.75 | — | — | |
| SCHEMBL22236482 | 0.73 | — | — | |
| SCHEMBL18650573 | 0.56 | — | — | |
| SCHEMBL5033740 | 0.45 | — | — | |
| N,N'-Dinitrosopiperazine SCHEMBL2353649 | 0.45 | — | — | |
| SCHEMBL23503368 | 0.42 | — | — | |
| SCHEMBL13122137 | 0.41 | — | — | |
| Nitrous Acid SCHEMBL21951730 | 0.38 | ALDH1A1 (0.75) | — | |
| Nitrous Acid SCHEMBL21951459 | 0.38 | ALDH1A1 (0.75) | — | |
| Nitrous Acid SCHEMBL25422137 | 0.38 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2017045648-A1 | PREPARATION METHOD FOR DEUTERATED COMPOUND | 正大天晴药业集团股份有限公司 | 2017-03-23 | — | — | WO | disclosed |