⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL720247 | 0.97 | — | — | |
| Butane SCHEMBL1883699 | 0.94 | GRIK1 (0.31) | — | |
| Benzene SCHEMBL28870989 | 0.90 | AOC3 (0.32) | — | |
| Oxirane SCHEMBL28230377 | 0.85 | — | — | |
| SCHEMBL1101649 | 0.81 | — | — | |
| SCHEMBL16609323 | 0.80 | GRIK1 (0.31) | — | |
| SCHEMBL7527243 | 0.79 | HMGCR (0.42) | — | |
| SCHEMBL7925291 | 0.79 | PTPN7 (0.43) | — | |
| SCHEMBL25380307 | 0.78 | — | — | |
| SCHEMBL4520290 | 0.78 | — | — |
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-119431109-A | Industrial production method and production device of 2, 5-dimethyl-3-hexyne-2, 5-diol | 李世兵 | 2025-02-14 | — | — | CN | disclosed |