⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL4458196 | 0.70 | — | — | |
| SCHEMBL5173516 | 0.67 | — | — | |
| SCHEMBL9151153 | 0.65 | — | — | |
| SCHEMBL3426640 | 0.63 | — | — | |
| SCHEMBL3427506 | 0.63 | — | — | |
| SCHEMBL3651169 | 0.60 | — | — | |
| SCHEMBL5864943 | 0.60 | — | — | |
| Mercaptopurine Anhydrous SCHEMBL1176622 | 0.60 | ALDH1A1 (1.00) | — | |
| SCHEMBL19409247 | 0.59 | — | — | |
| SCHEMBL11946872 | 0.59 | — | — |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8200439-B2 | Computer aided ligand-based and receptor-based drug design utilizing molecular shape and electrostatic complementarity | ZAUHAR RANDY J (US) | 2012-06-12 | — | — | US | disclosed |
| US-8140311-B2 | Computer aided ligand-based and receptor-based drug design utilizing molecular shape and electrostatic complementarity | ZAUHAR RANDY J (US) | 2012-03-20 | — | — | US | disclosed |
| US-20110066384-A1 | Computer Aided Ligand-Based and Receptor-Based Drug Design Utilizing Molecular Shape and Electrostatic Complementarity | ZAUHAR RANDY J | 2011-03-17 | — | — | US | disclosed |
| US-20080294404-A1 | Computer Aided Ligand-Based and Receptor-Based Drug Design Utilizing Molecular Shape and Electrostatic Complementarity | ZAUHAR RANDY J | 2008-11-27 | — | — | US | disclosed |
| US-20060216749-A1 | Chimeric gaba receptor | JANSSEN PHARMACEUTICA N.V. (BE) | 2006-09-28 | — | — | US | disclosed |
| EP-1664112-A2 | CHIMERIC GABAB RECEPTOR | JANSSEN PHARMACEUTICA N.V. (BE) | 2006-06-07 | — | — | EP | disclosed |
| WO-2005026208-A2 | CHIMERIC GABAB RECEPTOR | JANSSEN PHARMACEUTICA N.V. (BE) | 2005-03-24 | — | — | WO | disclosed |