⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9255912 | 0.93 | CYP1A2 (0.31) | — | |
| SCHEMBL19339391 | 0.90 | — | — | |
| SCHEMBL9166378 | 0.90 | — | — | |
| SCHEMBL9255366 | 0.89 | CYP1A2 (0.30) | — | |
| SCHEMBL9251788 | 0.88 | CYP1A2 (0.33) | — | |
| SCHEMBL9256539 | 0.87 | EPHX2 (0.33) | — | |
| SCHEMBL9505197 | 0.86 | EPHX2 (0.30) | — | |
| SCHEMBL9319298 | 0.86 | EPHX2 (0.32) | — | |
| SCHEMBL9252499 | 0.85 | DAO (0.33) | — | |
| SCHEMBL14366466 | 0.84 | — | — |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5454974-A | Halobenzene liquid crystals | HOFFMANN-LA ROCHE INC. (US) | 1995-10-03 | — | — | US | disclosed |
| US-5302317-A | Halobenzene liquid crystals | HOFFMANN-LA ROCHE INC. (US) | 1994-04-12 | — | — | US | disclosed |
| EP-0315014-B1 | Halogenated benzene derivatives | HOFFMANN LA ROCHE (CH) | 1994-01-12 | — | — | EP | disclosed |
| EP-0315050-B1 | ALCENYL BICYCLOHEXANES | F. HOFFMANN-LA ROCHE AG (CH) | 1993-09-01 | — | — | EP | disclosed |
| US-5230826-A | HALOBENZENE LIQUID CRYSTALS | HOFFMANN-LA ROCHE INC. (US) | 1993-07-27 | — | — | US | disclosed |
| US-5013477-A | Alkenylbicyclohexane liquid crystals | HOFFMANN-LA ROCHE INC. (US) | 1991-05-07 | — | — | US | disclosed |