⚠ 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 SCHEMBL11480793 | 0.91 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL10457929 | 0.91 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL11854764 | 0.91 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL461643 | 0.91 | — | — | |
| Butadiene SCHEMBL23406461 | 0.83 | — | — | |
| Butadiene SCHEMBL3319970 | 0.83 | — | — | |
| Butadiene SCHEMBL3658959 | 0.83 | — | — | |
| Butadiene SCHEMBL1554231 | 0.83 | — | — | |
| Butadiene SCHEMBL5842413 | 0.83 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-106925317-A | A kind of carbon-based catalysis material and its synthetic method | 中国石油化工股份有限公司 | 2017-07-07 | — | — | CN | disclosed |
| CN-106925270-A | A kind of carbon-metal composite material and its synthetic method | 中国石油化工股份有限公司 | 2017-07-07 | — | — | CN | disclosed |
| CN-105820024-A | Catalytic oxidation dehydrogenation method of hydrocarbon | 中国石油化工股份有限公司 | 2016-08-03 | — | — | CN | disclosed |