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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200455
CHEMBL1200455
Compound Name IOHEXOL
ChEMBL Synonyms OMNIPAQUE 350 | OMNIPAQUE | ORALTAG | OMNIPAQUE 70 | OMNIPAQUE 180 | OMNIPAQUE 240 | IOHEXOL | OMNIPAQUE 210 | OMNIPAQUE 300 | Exypaque | WIN 39424 | OMNIPAQUE 140
Max Phase 4 (Approved)
Trade Names OMNIPAQUE 140 | Exypaque | OMNIPAQUE 210 | OMNIPAQUE 300 | OMNIPAQUE | OMNIPAQUE 350 | OMNIPAQUE 70 | ORALTAG | OMNIPAQUE 180 | OMNIPAQUE 240
Molecular Formula C19H26I3N3O9

Additional synonyms for CHEMBL1200455 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1 ...
Download SMILES
Standard InChI InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18 ...
Download InChI
Standard InChI Key NTHXOOBQLCIOLC-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


CHEMBL1200455

Molecule Features

CHEMBL1200455 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y Topical:Y Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov IOHEXOL
The Cochrane Collaboration IOHEXOL

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 CHEMBL1200455. 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
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 0.999
CHEMBL3056 Androgen Receptor Mus musculus 0.943
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.908

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 0.997
CHEMBL3056 Androgen Receptor Mus musculus 0.910
CHEMBL3204 Plasminogen Rattus norvegicus 0.203
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.200

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
821.1 820.8803 -1.63 12 199.89 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 8 2 12 8 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.35 - -2.92 -2.92 1 34 0.11

Structural Alerts

There are 7 structural alerts for CHEMBL1200455. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V08 - CONTRAST MEDIA
V08A - X-RAY CONTRAST MEDIA, IODINATED
V08AB - Watersoluble, nephrotropic, low osmolar X-ray contrast media
V08AB02 - iohexol

ChemSpider ChemSpider:NTHXOOBQLCIOLC-UHFFFAOYSA-N
DailyMed iohexol
PubChem SID: 144205839 SID: 170464962 SID: 29217758 SID: 56322616
Wikipedia Iohexol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200455



ACToR 66108-95-0
ChEBI 31709
ChemicalBook CB2262877
DrugBank DB01362
DrugCentral 1461
eMolecules 537156
EPA CompTox Dashboard DTXSID6023157
Human Metabolome Database HMDB0015449
IBM Patent System A535BAD3490CD6205D36D76A4B5408D4
LINCS LSM-5095
MolPort MolPort-003-931-371
Nikkaji J18.922G
PharmGKB PA450061
PubChem 3730
PubChem: Thomson Pharma 16873999
SureChEMBL SCHEMBL26501

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