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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31634
CHEMBL31634
Compound Name BRIVUDINE
ChEMBL Synonyms BRIVUDINE | BVDU | Bromovinyldeoxyuridine
Max Phase 1
Trade Names
Molecular Formula C11H13BrN2O5

Additional synonyms for CHEMBL31634 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C(=O)NC2=O
Standard InChI InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7( ...
Download InChI
Standard InChI Key ODZBBRURCPAEIQ-PIXDULNESA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL31634

Molecule Features

CHEMBL31634 compound icon
Drug Type:Natural Product-derived Rule of Five:Y 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
Virus DiseasesD014777EFO:0000763viral disease1ATC
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma1ClinicalTrials

Clinical Data

ClinicalTrials.gov BRIVUDINE
The Cochrane Collaboration BRIVUDINE

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 CHEMBL31634. 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
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 1.000
CHEMBL5328 Thymidylate synthase Lactobacillus casei 1.000
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 1.000
CHEMBL2361 Thymidylate kinase Mycobacterium tuberculosis 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL2366516 Reverse transcriptase Human immunodeficiency virus 1 1.000
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 1.000
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.999
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.998
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.998
CHEMBL2966 Adenosine deaminase Bos taurus 0.993
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.799
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.533
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.396
CHEMBL1781 DNA topoisomerase I Homo sapiens 0.232



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 1.000
CHEMBL2883 Thymidine kinase, cytosolic Homo sapiens 1.000
CHEMBL1795127 Thymidine kinase Human herpesvirus 1 1.000
CHEMBL2361 Thymidylate kinase Mycobacterium tuberculosis 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 1.000
CHEMBL5328 Thymidylate synthase Lactobacillus casei 1.000
CHEMBL4580 Thymidine kinase, mitochondrial Homo sapiens 1.000
CHEMBL3106 Thymidine phosphorylase Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 1.000
CHEMBL2366516 Reverse transcriptase Human immunodeficiency virus 1 1.000
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 1.000
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 1.000
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 0.999
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.998
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.980
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.949

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
333.1 332.0008 -0.46 3 104.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.37 - .29 .24 1 19 0.69

Structural Alerts

There are 4 structural alerts for CHEMBL31634. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AB - Nucleosides and nucleotides excl. reverse transcriptase inhibitors
J05AB15 - brivudine

ChemSpider ChemSpider:ODZBBRURCPAEIQ-PIXDULNESA-N
PubChem SID: 144204764 SID: 50105913
Wikipedia Brivudine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31634



ACToR 69304-47-8
Brenda 112723 77912 7435 35309 18272 152192 157182
DrugBank DB03312
DrugCentral 397
EPA CompTox Dashboard DTXSID0045755
FDA SRS 2M3055079H
MolPort MolPort-023-220-842
Nikkaji J353.477D J1.228.200A J59.517I
PDBe BVD
PubChem 446727
PubChem: Drugs of the Future 12013052
PubChem: Thomson Pharma 14777594 14753290
SureChEMBL SCHEMBL99350
ZINC ZINC000003653378

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