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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 PRAVADOLINE | PRAVADOLINE MALEATE | WIN 48,098-6
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

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL13178

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

ClinicalTrials.gov PRAVADOLINE
The Cochrane Collaboration PRAVADOLINE

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 0.861
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 0.650
CHEMBL5514 Huntingtin Homo sapiens 0.363

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.997
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 0.957
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.943
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.855
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.681
CHEMBL5514 Huntingtin Homo sapiens 0.222

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

Structural Alerts

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

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
BindingDB 50008029
eMolecules 1935613
EPA CompTox Dashboard DTXSID2046127
FDA SRS P3JW662TWA
IBM Patent System EA109F3EB5C9069DF62CED1423A26FBD
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 ZINC000030691168

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