⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2185761 | 0.86 | NPC1 (0.33) | — | |
| SCHEMBL2189167 | 0.76 | — | — | |
| SCHEMBL2187442 | 0.74 | — | — | |
| SCHEMBL24884362 | 0.71 | MAP4K1 (0.31) | — | |
| SCHEMBL24884363 | 0.71 | MAP4K1 (0.31) | — | |
| Butadiene SCHEMBL2766034 | 0.68 | — | — | |
| SCHEMBL2454901 | 0.67 | KDM4E (0.31) | — | |
| SCHEMBL2956511 | 0.65 | DYRK1A (0.38) | — | |
| SCHEMBL2187659 | 0.64 | AR (0.32) | — | |
| SCHEMBL16305066 | 0.64 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-1710234-B1 | MALONONITRILE COMPOUND AND USE THEREOF | SUMITOMO CHEMICAL CO (JP) | 2011-07-13 | — | — | EP | disclosed |