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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1076263
CHEMBL1076263
Compound Name SETROBUVIR
ChEMBL Synonyms SETROBUVIR | ANA598
Max Phase 2
Trade Names
Molecular Formula C25H25FN4O6S2

Additional synonyms for CHEMBL1076263 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)Nc1ccc2NC(=NS(=O)(=O)c2c1)C3=C(O)[C@@H]4[C@H]5CC[C ...
Download SMILES
Standard InChI InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38( ...
Download InChI
Standard InChI Key DEKOYVOWOVJMPM-RLHIPHHXSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1076263

Molecule Features

CHEMBL1076263 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
INFECTIOND007239EFO:0000544INFECTION2ClinicalTrials

Clinical Data

ClinicalTrials.gov SETROBUVIR
The Cochrane Collaboration SETROBUVIR

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 CHEMBL1076263. 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
CHEMBL5536 Genome polyprotein Hepatitis C virus genotype 1b (isolate Con1) (HCV) 1.000
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5536 Genome polyprotein Hepatitis C virus genotype 1b (isolate Con1) (HCV) 1.000
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
560.6 560.12 1.68 5 161.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 1 10 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - 3.72 .27 2 38 0.5

Structural Alerts

There are 2 structural alerts for CHEMBL1076263. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DEKOYVOWOVJMPM-RLHIPHHXSA-N
Wikipedia Setrobuvir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1076263



DrugBank DB12051
FDA SRS T5B2GI8F84
PubChem: Thomson Pharma 124771893
SureChEMBL SCHEMBL390586

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