⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL20416207 | 1.00 | — | — | |
| SCHEMBL7213161 | 0.86 | — | — | |
| SCHEMBL8518389 | 0.78 | ALDH1A1 (0.33) | — | |
| SCHEMBL25668199 | 0.78 | TRPA1 (0.41) | — | |
| SCHEMBL19193095 | 0.78 | TRPA1 (0.41) | — | |
| SCHEMBL1397146 | 0.77 | — | — | |
| SCHEMBL19054756 | 0.75 | — | — | |
| SCHEMBL20825403 | 0.75 | — | — | |
| SCHEMBL25955687 | 0.75 | DPP4 (0.33) | — | |
| SCHEMBL9143364 | 0.75 | — | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8980819-B2 | 4(3)-(4-hydroxy-4-methylpentyl)-3-cyclohexene-1-carbonitrile | KAO CORPORATION (JP) | 2015-03-17 | — | — | US | disclosed |
| US-20140349901-A1 | 4(3)-(4-HYDROXY-4-METHYLPENTYL)-3-CYCLOHEXENE-1-CARBONITRILE | KAO CORPORATION (JP) | 2014-11-27 | — | — | US | disclosed |
| US-6624309-B1 | Administering 4-heterocyclicbenzamide derivative | BRISTOL-MYERS SQUIBB COMPANY | 2003-09-23 | — | — | US | disclosed |
| US-20020137968-A1 | Benzoic acid derivatives and related compounds as antiarrhythmic agents | LLOYD JOHN (US) | 2002-09-26 | — | — | US | disclosed |