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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL222913
CHEMBL222913
Compound Name CEFTIOFUR
ChEMBL Synonyms CEFTIOFUR HYDROCHLORIDE | CM 31-916 | CEFTIOFUR SODIUM | CEFTIOFUR | U-64279E | U-64279A
Max Phase 0
Trade Names
Molecular Formula C19H17N5O7S3

Additional synonyms for CHEMBL222913 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc ...
Download SMILES
Standard InChI InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22 ...
Download InChI
Standard InChI Key ZBHXIWJRIFEVQY-IHMPYVIRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL222913

Molecule Features

CHEMBL222913 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CEFTIOFUR
The Cochrane Collaboration CEFTIOFUR

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 CHEMBL222913. 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
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.999
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.767
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.695
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.676
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.365
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.319
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.995
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.984
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.979
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.976
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.701
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.270

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
523.6 523.029 0.98 8 177.42 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 3 2 12 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.62 1.7 1.66 -2.1 2 34 0.26

Structural Alerts

There are 16 structural alerts for CHEMBL222913. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZBHXIWJRIFEVQY-IHMPYVIRSA-N
PubChem SID: 144206093
Wikipedia Ceftiofur

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL222913



ACToR 103980-44-5 80370-57-6
BindingDB 50103524
ChemicalBook CB3713790
eMolecules 6885729
EPA CompTox Dashboard DTXSID7046702
FDA SRS 83JL932I1C
MolPort MolPort-020-001-398
Nikkaji J33.126K
PubChem 6328657
PubChem: Thomson Pharma 15036037 14836459
SureChEMBL SCHEMBL332041
ZINC ZINC000004215267

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