⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7779293 | 1.00 | — | — | |
| SCHEMBL7781591 | 0.96 | ALDH1A1 (0.33) | — | |
| SCHEMBL7781594 | 0.96 | ALDH1A1 (0.33) | — | |
| SCHEMBL7781372 | 0.95 | ALDH1A1 (0.35) | — | |
| SCHEMBL7781373 | 0.95 | ALDH1A1 (0.35) | — | |
| SCHEMBL7781536 | 0.95 | ALDH1A1 (0.33) | — | |
| SCHEMBL7781529 | 0.95 | ALDH1A1 (0.33) | — | |
| SCHEMBL9763991 | 0.93 | CYP1A2 (0.32) | — | |
| SCHEMBL7774260 | 0.92 | — | — | |
| SCHEMBL7774267 | 0.92 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0732330-B1 | Di-1,3-dioxane derivatives useful as liquid crystals | ROLIC AG (CH) | 2001-09-12 | — | — | EP | disclosed |
| US-5667721-A | Liquid crystalline di-1,3-dioxane derivatives | ROLIC AG (CH) | 1997-09-16 | — | — | US | disclosed |
| EP-0732330-A1 | Di-1,3-dioxane derivatives useful as liquid crystals | F. HOFFMANN-LA ROCHE AG (CH) | 1996-09-18 | — | — | EP | disclosed |