⚠ 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 SCHEMBL7202968 | 0.93 | — | — | |
| Butadiene SCHEMBL5199383 | 0.93 | — | — | |
| Butadiene SCHEMBL28349996 | 0.93 | — | — | |
| Butadiene SCHEMBL6264574 | 0.93 | — | — | |
| Butadiene SCHEMBL10457929 | 0.84 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL11854764 | 0.84 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL11480793 | 0.84 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL461643 | 0.84 | — | — | |
| Butadiene SCHEMBL250 | 0.84 | — | — | |
| Butadiene SCHEMBL18148984 | 0.80 | TRPA1 (0.46) | — |
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-116057197-A | Nanomaterial plasma coating | 施福克私人有限公司 | 2023-05-02 | — | — | CN | disclosed |