⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL27704515 | 0.81 | — | — | |
| SCHEMBL27906496 | 0.81 | — | — | |
| SCHEMBL27849652 | 0.73 | P2RX7 (0.32) | — | |
| SCHEMBL28047088 | 0.72 | — | — | |
| SCHEMBL28047145 | 0.71 | — | — | |
| SCHEMBL27859241 | 0.70 | — | — | |
| SCHEMBL23137478 | 0.69 | — | — | |
| SCHEMBL27905870 | 0.69 | P2RX7 (0.31) | — | |
| SCHEMBL28060271 | 0.68 | — | — | |
| SCHEMBL27682595 | 0.68 | ALDH1A1 (0.31) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101454297-B | Aryl-4-ethynyl-isoxazole derivatives | HOFFMANN LA ROCHE | 2012-10-31 | — | — | CN | disclosed |
| CN-101454297-A | Aryl-4-ethynyl-isoxazole derivatives | HOFFMANN LA ROCHE (CH) | 2009-06-10 | — | — | CN | disclosed |