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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL435128
CHEMBL435128
Compound Name CAPRAVIRINE
ChEMBL Synonyms CAPRAVIRINE | S-1153
Max Phase 2
Trade Names
Molecular Formula C20H20Cl2N4O2S

Additional synonyms for CHEMBL435128 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1nc(COC(=O)N)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3
Standard InChI InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22) ...
Download InChI
Standard InChI Key YQXCVAGCMNFUMQ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL435128

Molecule Features

CHEMBL435128 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 CAPRAVIRINE
The Cochrane Collaboration CAPRAVIRINE

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 CHEMBL435128. 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
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.894
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.582

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.677
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.627
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.504

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
451.4 450.0684 5.1 8 108.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.01 5.41 3.38 3.37 3 29 0.51

Structural Alerts

There are 1 structural alerts for CHEMBL435128. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YQXCVAGCMNFUMQ-UHFFFAOYSA-N
Wikipedia Capravirine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL435128



ACToR 178979-85-6
BindingDB 27579
Brenda 6270
DrugBank DB08502
EPA CompTox Dashboard DTXSID30170689
FDA SRS VHC779598X
IBM Patent System 9E4C7E79B742468209850435F7B21608
Nikkaji J956.384I
PDBe S11
PubChem 1783
PubChem: Drugs of the Future 12015158
PubChem: Thomson Pharma 14833323
SureChEMBL SCHEMBL40347
ZINC ZINC000000538635

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