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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL859
CHEMBL859
Compound Name OXYPURINOL
ChEMBL Synonyms OXIPURINOL | Oxypurinol
Max Phase 4 (Approved)
Trade Names
Molecular Formula C5H4N4O2

Additional synonyms for CHEMBL859 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC(=O)c2c[nH]nc2N1
Standard InChI InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8 ...
Download InChI
Standard InChI Key HXNFUBHNUDHIGC-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Metabolism Pathways
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL859

Molecule Features

CHEMBL859 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Heart FailureD006333EFO:0000373congestive heart failure2ClinicalTrials
Anemia, Sickle CellD000755Orphanet:232Sickle cell anemia1ClinicalTrials

Clinical Data

ClinicalTrials.gov OXYPURINOL
The Cochrane Collaboration OXYPURINOL

Metabolites for CHEMBL859

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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 CHEMBL859. 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
CHEMBL3785 Hydroxycarboxylic acid receptor 2 Homo sapiens 0.991
CHEMBL3922 Methionine aminopeptidase 2 Homo sapiens 0.982
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.978
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.965
CHEMBL3714704 Kinase Mus musculus 0.897
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.798
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.240
CHEMBL4630 Serine/threonine-protein kinase Chk1 Homo sapiens 0.227



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3785 Hydroxycarboxylic acid receptor 2 Homo sapiens 0.995
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.984
CHEMBL3106 Thymidine phosphorylase Homo sapiens 0.953
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.952
CHEMBL3922 Methionine aminopeptidase 2 Homo sapiens 0.913
CHEMBL3714704 Kinase Mus musculus 0.900
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.814
CHEMBL4619 Phosphodiesterase 1C Homo sapiens 0.480
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.423

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
152.1 152.0334 -1.06 0 94.4 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.56 .23 -.26 -.26 2 11 0.45

Structural Alerts

There are no structural alerts for CHEMBL859

Compound Cross References

ChemSpider ChemSpider:HXNFUBHNUDHIGC-UHFFFAOYSA-N
PubChem SID: 144211537 SID: 57264357
Wikipedia Oxypurinol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL859



ACToR 2465-59-0
BindingDB 50423777
Brenda 37694 91605 6865 44640 44638 16615 51104
ChEBI 28315
DrugBank DB05262
eMolecules 593027 24870668 883894
EPA CompTox Dashboard DTXSID4035209
FDA SRS G97OZE5068
Human Metabolome Database HMDB0000786
IBM Patent System 4C55948DA9C3BD82C6AC32A7CB36BD0F A9FF67558C9CCE82204E99E66C3D6978
KEGG Ligand C07599
LINCS LSM-45232
Mcule MCULE-9305301152
Metabolights MTBLC28315
MolPort MolPort-003-959-085 MolPort-003-846-776
Nikkaji J9.510I
PDBe 141
PubChem 4644
PubChem: Thomson Pharma 15194748 15194749
SureChEMBL SCHEMBL39154
ZINC ZINC000084462581

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