⚠ 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 | |
|---|---|---|---|---|
| Pimagedine SCHEMBL29523914 | 0.84 | BLM (0.32) | — | |
| Guanidine SCHEMBL28727359 | 0.78 | — | — | |
| Hydrazine SCHEMBL28727352 | 0.75 | ALDH1A1 (0.33) | — | |
| SCHEMBL28727379 | 0.75 | ALDH1A1 (0.36) | — | |
| Nitric Acid SCHEMBL333367 | 0.73 | CA5A (0.40) | — | |
| Nitric Acid SCHEMBL7455690 | 0.73 | CA5A (0.40) | — | |
| Nitric Acid SCHEMBL7455683 | 0.73 | CA5A (0.40) | — | |
| Nitric Acid SCHEMBL6418445 | 0.73 | CA5A (0.40) | — | |
| Nitric Acid SCHEMBL333369 | 0.73 | CA5A (0.40) | — | |
| SCHEMBL29523917 | 0.73 | ALDH1A1 (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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-110128344-B | N-substituted-3, 5-dinitropyrazole compound and preparation method thereof | 中国科学院上海有机化学研究所 | 2022-04-01 | — | — | CN | disclosed |
| CN-110128344-A | A kind of N- substitution -3,5- dinitro pyridine azole compound and preparation method thereof | 中国科学院上海有机化学研究所 | 2019-08-16 | — | — | CN | disclosed |