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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL425
CHEMBL425
Compound Name OLSALAZINE
ChEMBL Synonyms OLSALAZINE SODIUM | OLSALAZINE | SODIUM AZODISALICYLATE | ADS | DIPENTUM | CJ 91B | Dipentum | AZODISAL SODIUM
Max Phase 4 (Approved)
Trade Names DIPENTUM
Molecular Formula C14H10N2O6

Additional synonyms for CHEMBL425 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(=O)O
Standard InChI InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4 ...
Download InChI
Standard InChI Key QQBDLJCYGRGAKP-FOCLMDBBSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL425

Molecule Features

CHEMBL425 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:Y Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Arachidonate 5-lipoxygenase inhibitor Arachidonate 5-lipoxygenase DailyMed PubMed PubMed PubMed
Cyclooxygenase inhibitor Cyclooxygenase DailyMed PubMed PubMed PubMed
Peroxisome proliferator-activated receptor gamma agonist Peroxisome proliferator-activated receptor gamma DailyMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Spondylitis, AnkylosingD013167EFO:0003898ankylosing spondylitis2ClinicalTrials

Clinical Data

ClinicalTrials.gov OLSALAZINE
The Cochrane Collaboration OLSALAZINE

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 CHEMBL425. 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
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.995
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.994
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.986
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.914
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.831
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.584
CHEMBL242 Estrogen receptor beta Homo sapiens 0.538
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.515
CHEMBL2889 Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP Homo sapiens 0.508
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.465
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.395
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 0.351
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.324
CHEMBL2189162 Pyruvate kinase Staphylococcus aureus (strain MRSA252) 0.317
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.298
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.293
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.269
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.237
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.227



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2889 Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP Homo sapiens 1.000
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.999
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.996
CHEMBL3194 Transthyretin Homo sapiens 0.995
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.995
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.976
CHEMBL3166 Protein-tyrosine phosphatase 1C Homo sapiens 0.971
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.971
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.970
CHEMBL3308 Caspase-6 Homo sapiens 0.956
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.944
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.895
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.814
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.805
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.752
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.750
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.748
CHEMBL1741221 Cysteine protease ATG4B Homo sapiens 0.735
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.695
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.686

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
302.2 302.0539 2.91 4 139.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.73 - 3.57 -.58 2 22 0.64

Structural Alerts

There are 8 structural alerts for CHEMBL425. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A07 - ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS
A07E - INTESTINAL ANTIINFLAMMATORY AGENTS
A07EC - Aminosalicylic acid and similar agents
A07EC03 - olsalazine

ChemSpider ChemSpider:QQBDLJCYGRGAKP-FOCLMDBBSA-N
DailyMed olsalazine sodium
PubChem SID: 50125747

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL425



Brenda 18662
DrugBank DB01250
eMolecules 32452707
FDA SRS ULS5I8J03O
Human Metabolome Database HMDB0015380
KEGG Ligand C07323
MolPort MolPort-020-005-681
Nikkaji J227.692E
PubChem: Thomson Pharma 14825315
SureChEMBL SCHEMBL25118
ZINC ZINC000003812865

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