⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1516176 | 0.62 | TLR4 (0.44) | — | |
| SCHEMBL27626673 | 0.62 | GABRP (0.30) | — | |
| SCHEMBL7430681 | 0.61 | — | — | |
| SCHEMBL7028142 | 0.60 | — | — | |
| SCHEMBL7260526 | 0.60 | GABRP (0.39) | — | |
| SCHEMBL17416817 | 0.58 | — | — | |
| SCHEMBL30439677 | 0.57 | — | — | |
| SCHEMBL14841886 | 0.57 | AKR1C3 (0.32) | — | |
| SCHEMBL4000203 | 0.56 | GABRP (0.32) | — | |
| SCHEMBL926102 | 0.55 | — | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| JP-2001503408-A | — | — | 2001-03-13 | — | — | JP | claimed |
| EP-0937072-A1 | THIENYLCYCLOHEXANONE DERIVATIVES AS LIGANDS OF THE GABA A? $g(a)5 RECEPTOR SUBTYPE | MERCK SHARP & DOHME LTD. (GB) | 1999-08-25 | — | — | EP | claimed |
| WO-1998018792-A1 | THIENYLCYCLOHEXANONE DERIVATIVES AS LIGANDS OF THE GABAA α5 RECEPTOR SUBTYPE | MERCK SHARP & DOHME LIMITED (GB) | 1998-05-07 | — | — | WO | claimed |
| EP-0937072-A1 | THIENYLCYCLOHEXANONE DERIVATIVES AS LIGANDS OF THE GABA A? $g(a)5 RECEPTOR SUBTYPE | MERCK SHARP & DOHME LTD. (GB) | 1999-08-25 | — | — | EP | disclosed |
| WO-1998018792-A1 | THIENYLCYCLOHEXANONE DERIVATIVES AS LIGANDS OF THE GABAA α5 RECEPTOR SUBTYPE | MERCK SHARP & DOHME LIMITED (GB) | 1998-05-07 | — | — | WO | disclosed |