⚠ 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 | |
|---|---|---|---|---|
| Propane SCHEMBL28004055 | 0.85 | — | — | |
| Butane SCHEMBL5376693 | 0.81 | — | — | |
| SCHEMBL28207572 | 0.80 | — | — | |
| SCHEMBL11256076 | 0.80 | — | — | |
| Butane SCHEMBL27463824 | 0.79 | — | — | |
| Alcohol SCHEMBL4667948 | 0.79 | — | — | |
| Alcohol SCHEMBL1445684 | 0.79 | ALDH1A1 (0.43) | — | |
| Butane SCHEMBL28092363 | 0.79 | — | — | |
| SCHEMBL7159595 | 0.79 | — | — | |
| Ethane SCHEMBL27410589 | 0.76 | — | — |
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-104230772-B | Bicyclic pentadiene alkaline-earth metal mercaptides and preparation method thereof and application | INSTITUTE OF CHEMISTRY, CHINESE ACADEMY OF SCIENCES (CN) | 2016-05-11 | — | — | CN | disclosed |