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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 S-1153 | Capravirine
Max Phase 0
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

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

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 CHEMBL435128. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL435128

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 0.895
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.633

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.683
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.632
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.474

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

Compound Cross References

ChemSpider ChemSpider:YQXCVAGCMNFUMQ-UHFFFAOYSA-N
Wikipedia Capravirine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL435128



ACToR 178979-85-6
BindinDB 27579
DrugBank DB08502
FDA SRS VHC779598X
IBM Patent System 9E4C7E79B742468209850435F7B21608
IBM Patents EP1697344A2 WO2010018130A1 EP1485358A1 EP1255541B1 WO2006067587A2 WO2005023810A1 WO2007026156A1 US20050288293 US20050165040 US20040235047 WO2010011819A1 EP1701942B1 WO2006072833A1 US7285552 US7754919 WO2010048572A1 WO2006035068A2 US20100216746 US20090004294 WO2004096147A2 EP1853604A2 WO2004087139A1 US20030108907 WO2007060253A1 US20080085907 WO2006000096A1 WO2010018132A1 US6858230 EP1610797A1 EP1222192B1 US7842672 US20060024330 US20050214744 US20070167459 WO2007087549A2 EP1317468A1 US20070265295 US7759336 US20080021011 WO2009126293A2 US20060178399 EP1946111A1 EP1940782B1 WO2008008854A2 WO2003014314A2 US7691877 WO2008103949A1 EP1620407A2 EP1694657A1 EP2167476A2 EP1923063A2 WO2008134035A1 WO2007065256A1 WO2006130426A2 US20050261364 WO2005070901A2 US20090233964 WO2007093901A1 EP1871777A1 WO2006045828A1 US20090306112 US20070254886 WO2005082385A1 WO2004060370A1 EP2240604A2 WO2006055734A2 US20090110725 EP1765370A1 WO2008071587A2 US7244716 WO2005026114A1 US20050159469 EP1370543B1 US6660750 WO2003063771A2 EP2134336A1 EP1853567A1 EP1682545A1 WO2005111047A1 WO2004003223A2 US20080139495 WO2007068380A1 US20070248624 US20070219243 EP1873155A1 EP1751154A1 EP1541573A1 WO2008004096A1 EP1993820A2 US20060025594 WO2010040188A1 US20050075356 EP1844037A1 US20050171038 WO2009084036A2 US7091211 WO2007035957A2 US20090075939 EP1756103A2 US7745459
Nikkaji J956.384I
PDBe S11
PubChem 1783
PubChem: Drugs of the Future 12015158
PubChem: Thomson Pharma 14833323
SureChEMBL SCHEMBL40347
ZINC ZINC00538635

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