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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1736
CHEMBL1736
Compound Name METRIZOIC ACID
ChEMBL Synonyms METRIZOATE MAGNESIUM | CALCIUM METRIZOATE | MEGLUMINE METRIZOATE | METRIZOATE SODIUM | Metrizoate | SODIUM METRIZOATE | METRIZOIC ACID
Max Phase 4 (Approved)
Trade Names
Molecular Formula C12H11I3N2O4

Additional synonyms for CHEMBL1736 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I
Standard InChI InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11( ...
Download InChI
Standard InChI Key GGGDNPWHMNJRFN-UHFFFAOYSA-N

Sources

  • 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


CHEMBL1736

Molecule Features

CHEMBL1736 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Clinical Data

ClinicalTrials.gov METRIZOIC ACID
The Cochrane Collaboration METRIZOIC ACID

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 CHEMBL1736. 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
CHEMBL4592 Amine oxidase, copper containing Rattus norvegicus 0.923
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.650
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.623
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.606
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.412
CHEMBL3377 Neuraminidase Influenza B virus (strain B/Lee/1940) 0.386



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3091268 Nuclear receptor ROR-beta Homo sapiens 0.921
CHEMBL4592 Amine oxidase, copper containing Rattus norvegicus 0.861
CHEMBL5868 Nuclear receptor ROR-alpha Homo sapiens 0.813
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.478
CHEMBL3253 Serum albumin Homo sapiens 0.461
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.327
CHEMBL4576 Homeodomain-interacting protein kinase 2 Homo sapiens 0.326

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
627.9 627.7853 3.14 3 86.71 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.82 - 1.48 -1.67 1 21 0.5

Structural Alerts

There are 6 structural alerts for CHEMBL1736. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V08 - CONTRAST MEDIA
V08A - X-RAY CONTRAST MEDIA, IODINATED
V08AA - Watersoluble, nephrotropic, high osmolar X-ray contrast media
V08AA02 - metrizoic acid

ChemSpider ChemSpider:GGGDNPWHMNJRFN-UHFFFAOYSA-N
PubChem SID: 50125803
Wikipedia Metrizoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1736



ACToR 1949-45-7
ChEBI 34847
DrugBank DB09346
DrugCentral 1789
eMolecules 736293
EPA CompTox Dashboard DTXSID6023311
FDA SRS CM1N99QR1M
IBM Patent System 3B087C966FC8D148FAC09ACE2F046A47
KEGG Ligand C14165
MolPort MolPort-006-147-732
Nikkaji J7.828J
PubChem 2528
PubChem: Thomson Pharma 14912297
SureChEMBL SCHEMBL37641
ZINC ZINC000003831116

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