⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL42695 | 0.94 | — | — | |
| SCHEMBL6522181 | 0.92 | — | — | |
| Water SCHEMBL8723991 | 0.92 | — | — | |
| Water SCHEMBL8723987 | 0.92 | HDAC3 (0.57) | — | |
| SCHEMBL5829953 | 0.92 | — | — | |
| SCHEMBL106749 | 0.92 | — | — | |
| Hydrochloric Acid SCHEMBL5038099 | 0.92 | — | — | |
| Hydrochloric Acid SCHEMBL5883931 | 0.89 | HDAC3 (0.55) | — | |
| Formic Acid SCHEMBL28494572 | 0.84 | HDAC3 (0.50) | — | |
| SCHEMBL28297841 | 0.84 | HDAC3 (0.50) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-2167509-A1 | PIPERAZINE AND Ý1,4¨DIAZEPAN DERIVATIVES AS NK ANTAGONISTS | F. Hoffmann-Roche AG (CH) | 2010-03-31 | — | — | EP | disclosed |
| WO-2008151969-A1 | PIPERAZINE AND [1,4] DIAZEPAN DERIVATIVES AS NK ANTAGONISTS | F. HOFFMANN-LA ROCHE AG (CH) | 2008-12-18 | — | — | WO | disclosed |