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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL206031
CHEMBL206031
Compound Name BRECANAVIR
ChEMBL Synonyms GW64085X | BRECANAVIR | GW-640385
Max Phase 0
Trade Names
Molecular Formula C33H41N3O10S2

Additional synonyms for CHEMBL206031 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H] ...
Download SMILES
Standard InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(1 ...
Download InChI
Standard InChI Key JORVRJNILJXMMG-OLNQLETPSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL206031

Molecule Features

CHEMBL206031 compound icon
Drug Type:Natural Product 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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 CHEMBL206031. 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
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.985
CHEMBL3638326 Gag-Pol polyprotein Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1) 0.363

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
703.8 703.2233 3.65 15 191.59 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 2 2 13 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.6 4.02 2.8 3 48 0.24

Structural Alerts

There are 4 structural alerts for CHEMBL206031. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JORVRJNILJXMMG-OLNQLETPSA-N
Wikipedia Brecanavir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL206031



ACToR 313682-08-5
BindingDB 4685
DrugBank DB04887
EPA CompTox Dashboard DTXSID10185296
FDA SRS E367I8C7FI
IBM Patent System 6F8D7C0CE82E821F17756C88E51CF3C1
Nikkaji J2.116.964A
PDBe 385
PubChem 5743186
PubChem: Thomson Pharma 14989772
SureChEMBL SCHEMBL1533991

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