⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11609739 | 0.65 | ALDH1A1 (0.35) | — | |
| SCHEMBL12346071 | 0.57 | CYP3A4 (0.34) | — | |
| SCHEMBL12354410 | 0.56 | — | — | |
| SCHEMBL27257684 | 0.55 | — | — | |
| SCHEMBL23134787 | 0.53 | — | — | |
| SCHEMBL20628691 | 0.52 | — | — | |
| SCHEMBL4121904 | 0.51 | — | — | |
| SCHEMBL19181188 | 0.51 | CYP3A4 (0.39) | — | |
| SCHEMBL12346098 | 0.50 | — | — | |
| SCHEMBL22700122 | 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 |
|---|---|---|---|---|---|---|---|
| US-8314137-B2 | Monocyclic cyanoenones and methods of use thereof | TRUSTESS OF DARTMOUTH COLLEGE (US) | 2012-11-20 | — | — | US | disclosed |
| US-20110196007-A1 | MONOCYCLIC CYANOENONES AND METHODS OF USE THEREOF | NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT | 2011-08-11 | — | — | US | disclosed |