⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL27652044 | 0.78 | — | — | |
| SCHEMBL10585793 | 0.74 | — | — | |
| SCHEMBL1897645 | 0.72 | — | — | |
| SCHEMBL27446299 | 0.70 | — | — | |
| SCHEMBL7697379 | 0.70 | — | — | |
| SCHEMBL1345913 | 0.67 | — | — | |
| SCHEMBL8754570 | 0.65 | — | — | |
| SCHEMBL4307771 | 0.65 | — | — | |
| SCHEMBL851936 | 0.63 | — | — | |
| SCHEMBL28719441 | 0.63 | CYP2D6 (0.41) | — |
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-102030883-B | High-functionality polyisocyanates containing allophanate and silane groups | BAYER MATERIALSCIENCE AG | 2015-02-11 | — | — | CN | disclosed |