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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL119423
CHEMBL119423
Compound Name TISOPURINE
ChEMBL Synonyms EXURACID | TISOPURINE
Max Phase 4 (Approved)
Trade Names EXURACID
Molecular Formula C5H4N4S

Additional synonyms for CHEMBL119423 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Sc1[nH]cnc2nncc12
Standard InChI InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9 ...
Download InChI
Standard InChI Key PYAOPMWCFSVFOT-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL119423

Molecule Features

CHEMBL119423 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
GoutD006073EFO:0004274gout4ATC

Clinical Data

ClinicalTrials.gov TISOPURINE
The Cochrane Collaboration TISOPURINE

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 CHEMBL119423. 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
CHEMBL4956 GABA receptor alpha-2 subunit Homo sapiens 0.963
CHEMBL3774295 Lysine-specific demethylase 5B Homo sapiens 0.417
CHEMBL3638349 Glutaminyl-peptide cyclotransferase-like protein Homo sapiens 0.320

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4956 GABA receptor alpha-2 subunit Homo sapiens 0.914
CHEMBL3774295 Lysine-specific demethylase 5B Homo sapiens 0.432
CHEMBL4464 Acyl coenzyme A:cholesterol acyltransferase 1 Mus musculus 0.276

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
152.2 152.0157 0.59 0 54.46 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.31 12.85 -2.08 -4.58 0 10 0.43

Structural Alerts

There are 5 structural alerts for CHEMBL119423. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M04 - ANTIGOUT PREPARATIONS
M04A - ANTIGOUT PREPARATIONS
M04AA - Preparations inhibiting uric acid production
M04AA02 - tisopurine

ChemSpider ChemSpider:PYAOPMWCFSVFOT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL119423



ACToR 5334-23-6
Brenda 112819 112820 112654
ChEBI 134776
DrugCentral 2682
eMolecules 904891
EPA CompTox Dashboard DTXSID90201488
FDA SRS 79F9I2R16M
IBM Patent System 8C0C8360A05A10B4AD1F03B61CF4933A BE98F41BBDF952ECD11170E58AFE4807
Mcule MCULE-4011028361
MolPort MolPort-002-742-882
Nikkaji J10.584H
PubChem 667510
PubChem: Thomson Pharma 14967764
SureChEMBL SCHEMBL93974
ZINC ZINC000004353300

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