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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL222280
CHEMBL222280
Compound Name BROXURIDINE
ChEMBL Synonyms BROXURIDINE
Max Phase 2
Trade Names
Molecular Formula C9H11BrN2O5

Additional synonyms for CHEMBL222280 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(Br)C(=O)NC2=O
Standard InChI InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3- ...
Download InChI
Standard InChI Key WOVKYSAHUYNSMH-RRKCRQDMSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL222280

Molecule Features

CHEMBL222280 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
PROSTATIC NEOPLASMSD011471EFO:0001663PROSTATE CARCINOMA2ClinicalTrials

Clinical Data

ClinicalTrials.gov BROXURIDINE
The Cochrane Collaboration BROXURIDINE

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 CHEMBL222280. 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
CHEMBL5328 Thymidylate synthase Lactobacillus casei 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 1.000
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.993
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.993
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 0.912
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.378
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2361 Thymidylate kinase Mycobacterium tuberculosis 1.000
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 1.000
CHEMBL2883 Thymidine kinase, cytosolic Homo sapiens 1.000
CHEMBL5328 Thymidylate synthase Lactobacillus casei 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 1.000
CHEMBL4580 Thymidine kinase, mitochondrial Homo sapiens 1.000
CHEMBL1795127 Thymidine kinase Human herpesvirus 1 1.000
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL3106 Thymidine phosphorylase Homo sapiens 1.000
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 1.000
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 1.000
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 1.000
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.994
CHEMBL2966 Adenosine deaminase Bos taurus 0.811
CHEMBL3589 Adenosine kinase Homo sapiens 0.492
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.354
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.319
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.222

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
307.1 305.9851 -1.23 2 99.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.74 - -.21 -.38 0 17 0.59

Structural Alerts

There are 2 structural alerts for CHEMBL222280. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WOVKYSAHUYNSMH-RRKCRQDMSA-N
PubChem SID: 144204567 SID: 144207304 SID: 170465870 SID: 17389223 SID: 29215103 SID: 50105447 SID: 50105448 SID: 56463513 SID: 90341500
Wikipedia Bromodeoxyuridine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL222280



ACToR 3445-26-9
BindingDB 50207303
Brenda 3317 77909 134491 5498 20169 91873
ChEBI 472552
DrugBank DB12028
DrugCentral 3042
eMolecules 484966
EPA CompTox Dashboard DTXSID7033105
FDA SRS G34N38R2N1
IBM Patent System 45D17FDA9AD022CB30ACC21DAE2292D2
Mcule MCULE-5086148258
MolPort MolPort-002-527-651 MolPort-000-784-028
Nikkaji J2.335C
PDBe U33
PubChem 6035
PubChem: Thomson Pharma 14849833
SureChEMBL SCHEMBL27755
ZINC ZINC000001081243

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