⚠ 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 | |
|---|---|---|---|---|
| Butadiene SCHEMBL250 | 0.91 | — | — | |
| Butadiene SCHEMBL11854764 | 0.91 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL10457929 | 0.91 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL11480793 | 0.91 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL461643 | 0.91 | — | — | |
| Butadiene SCHEMBL23406461 | 0.83 | — | — | |
| Butadiene SCHEMBL3122214 | 0.83 | — | — | |
| Butadiene SCHEMBL1554231 | 0.83 | — | — | |
| Butadiene SCHEMBL8514023 | 0.83 | — | — | |
| Butadiene SCHEMBL9155634 | 0.83 | TRPA1 (0.40) | — |
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-110760107-A | High-conductivity low-hardness NBR (nitrile-butadiene rubber) blended rubber and preparation method thereof | 环球石墨烯(青岛)有限公司 | 2020-02-07 | — | — | CN | disclosed |