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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13178
CHEMBL13178
Compound Name PRAVADOLINE
ChEMBL Synonyms WIN-480986 | Pravadoline | Pravadoline Maleate
Max Phase 0
Trade Names
Molecular Formula C23H26N2O3

Additional synonyms for CHEMBL13178 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C(=O)c2c(C)n(CCN3CCOCC3)c4ccccc24
Standard InChI InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20 ...
Download InChI
Standard InChI Key MEUQWHZOUDZXHH-UHFFFAOYSA-N

Molecule Features

CHEMBL13178 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 1 structural alerts for CHEMBL13178. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL13178

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL13178. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.823
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 0.715
CHEMBL5514 Huntingtin Homo sapiens 0.291

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.998
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 0.969
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.919
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.809
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.599

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
378.5 378.1943 3.69 6 43.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.07 4.82 4.66 3 28 0.61

Compound Cross References

ChemSpider ChemSpider:MEUQWHZOUDZXHH-UHFFFAOYSA-N
PubChem SID: 124892267 SID: 137275810 SID: 144205338 SID: 170466117 SID: 29216077
Wikipedia Pravadoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13178



ACToR 92623-84-2 92623-83-1
BindinDB 50008029
eMolecules 1935613
FDA SRS P3JW662TWA
IBM Patent System EA109F3EB5C9069DF62CED1423A26FBD
IBM Patents WO2010024870A1 EP1954244A1 WO2003091189A1 US5532237 WO1997044063A2 US20050159449 US5013732 US20100226943 EP1368032B1 US20050009903 US7285687 US6245802 US20100196423 US20100094014 WO1999009829A1 US20070116729 US7829081 US20070122474 US6953805 US4885295 EP1007041A1 WO1997020556A1 US20040058896 US20050165259 US4973587 WO2010013240A1 US6924294 WO2003024934A2 US20090005722 US20040053961 EP0874828A1 US20090123367 WO2006091871A1 WO1997020819A1 US5942530 US4581354 US20100211015 US7175854 WO1997035583A1 US7205313 WO2008006226A1 EP0866702A1 US20060104968 US7601738 WO2000028980A2 WO2003082856A1 US20070037890 WO2002053555A2 US20050260186 US7179800 EP1341527A1 EP1135121B1 EP1135121A2 WO1998046601A1 EP2166003A1 US20100184848 US6258807 US20040138254 WO2007061529A1 WO1997020561A1 WO2006067450A2 US7846431 WO1997035582A1 US4634776 US5998434 WO1999009980A1 US5929070 EP1368032A1 WO2002045693A1 EP1853538A2 EP1351951A2 US5013837 US20060100237 WO1998037920A1 EP0871445A1 WO2008095086A2 WO2003024453A1 US4978664 WO1997025988A1 WO1999030690A1 USRE32761 EP1336602A1 EP0908186A2 US20080262011 EP1858926A1 WO1998046227A1 US20050170999
MolPort MolPort-018-616-283
Nikkaji J360.174I
PubChem 56463
PubChem: Drugs of the Future 12013833
PubChem: Thomson Pharma 14902327
Selleck Pravadoline(WIN-48098)
SureChEMBL SCHEMBL488940
ZINC ZINC30691168

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MEUQWHZOUDZXHH-UHFFFAOYSA-N spacer
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