⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL50388 | 0.97 | — | — | |
| SCHEMBL2380939 | 0.97 | — | — | |
| SCHEMBL54852 | 0.97 | — | — | |
| 1,4-Butanediol SCHEMBL8983355 | 0.94 | TDP1 (0.44) | — | |
| SCHEMBL27787445 | 0.94 | — | — | |
| 1,5-Pentanediol SCHEMBL6905317 | 0.91 | ALDH1A1 (0.43) | — | |
| 1,6-Hexanediol SCHEMBL7211787 | 0.91 | ALDH1A1 (0.43) | — | |
| SCHEMBL17686274 | 0.88 | TDP1 (0.40) | — | |
| SCHEMBL41064 | 0.88 | — | — | |
| SCHEMBL3401418 | 0.88 | — | — |
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-109851477-A | A kind of 1,4 butanediol compositions | 内蒙古东景生物环保科技有限公司 | 2019-06-07 | — | — | CN | disclosed |