⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11507080 | 0.96 | — | — | |
| SCHEMBL606668 | 0.89 | — | — | |
| N,N'-Dinitrosopiperazine SCHEMBL2353649 | 0.89 | — | — | |
| SCHEMBL3262072 | 0.89 | — | — | |
| SCHEMBL31423403 | 0.86 | — | — | |
| SCHEMBL29390792 | 0.86 | ALDH1A1 (0.32) | — | |
| SCHEMBL105009 | 0.86 | ALDH1A1 (0.32) | — | |
| SCHEMBL605035 | 0.86 | — | — | |
| SCHEMBL1578024 | 0.86 | — | — | |
| SCHEMBL11376498 | 0.84 | HTT (0.35) | — |
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 |