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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3137312
CHEMBL3137312
Compound Name DASABUVIR
ChEMBL Synonyms DASABUVIR | ABT-333 | EXVIERA | DASABUVIR SODIUM
Max Phase 4 (Approved)
Trade Names EXVIERA
Molecular Formula C26H27N3O5S

Additional synonyms for CHEMBL3137312 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(cc(cc1C(C)(C)C)N2C=CC(=O)NC2=O)c3ccc4cc(NS(=O)(=O)C)cc ...
Download SMILES
Standard InChI InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25 ...
Download InChI
Standard InChI Key NBRBXGKOEOGLOI-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL3137312

Molecule Features

CHEMBL3137312 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor Hepatitis C virus NS5B RNA-dependent RNA polymerase FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Hepatitis C, ChronicD019698EFO:0004220Chronic Hepatitis C infection4DailyMed
ClinicalTrials
InfectionD007239EFO:0000544infection2ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection2ClinicalTrials
Hepatitis B, ChronicD019694EFO:0004197hepatitis B infection2ClinicalTrials

Clinical Data

ClinicalTrials.gov DASABUVIR
The Cochrane Collaboration DASABUVIR

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 CHEMBL3137312. 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
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.686
CHEMBL2695 Focal adhesion kinase 1 Homo sapiens 0.361

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.978
CHEMBL2695 Focal adhesion kinase 1 Homo sapiens 0.973
CHEMBL2169736 Tyrosyl-DNA phosphodiesterase 2 Homo sapiens 0.286

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
493.6 493.1671 4.02 5 110.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.52 .03 3.91 3.88 4 35 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL3137312. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AP - Antivirals for treatment of HCV infections
J05AP09 - dasabuvir

ChemSpider ChemSpider:NBRBXGKOEOGLOI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3137312



ChEBI 85182
ChemicalBook CB62681991
DrugBank DB09183
DrugCentral 4914
FDA SRS DE54EQW8T1
IBM Patent System 2ECED2A068A4808BF9963FEFB0724CF1
LINCS LSM-45402
MolPort MolPort-035-679-559
Nikkaji J3.299.348F
PharmGKB PA166163411
PubChem 56640146
SureChEMBL SCHEMBL351053
ZINC ZINC000095616937

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