⚠ 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 | |
|---|---|---|---|---|
| 1,3-Propanediol SCHEMBL4960368 | 0.96 | ALDH1A1 (0.46) | — | |
| 1,4-Butanediol SCHEMBL2293967 | 0.92 | ALDH1A1 (0.50) | — | |
| 1,3-Propanediol SCHEMBL10780274 | 0.92 | — | — | |
| 1,3-Propanediol SCHEMBL4960366 | 0.89 | ALDH1A1 (0.40) | — | |
| 1,6-Hexanediol SCHEMBL28268811 | 0.88 | TSHR (0.53) | — | |
| Propylene Glycol SCHEMBL5181288 | 0.85 | TDP1 (0.71) | — | |
| Propylene Glycol SCHEMBL1121840 | 0.85 | TDP1 (0.71) | — | |
| Propylene Glycol SCHEMBL28804501 | 0.85 | TDP1 (0.71) | — | |
| 1,3-Propanediol SCHEMBL28201030 | 0.85 | TDP1 (0.41) | — | |
| 1,4-Butanediol SCHEMBL973912 | 0.83 | SMN1; SMN2 (0.50) | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-106999432-A | Anti-cancer composition | 阿拉贡药品公司 | 2017-08-01 | — | — | CN | disclosed |
| CN-106999431-A | anticancer composition | 阿拉贡药品公司 | 2017-08-01 | — | — | CN | disclosed |
| CN-106999430-A | anticancer composition | 阿拉贡药品公司 | 2017-08-01 | — | — | CN | disclosed |
| EP-0584091-B1 | BENZOPYRANONES, METHODS OF MANUFACTURE AND USE THEREOF | SCHWABE WILLMAR GMBH & CO (DE) | 1997-01-15 | — | — | EP | disclosed |