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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697829
CHEMBL1697829
Compound Name CEFTEZOLE
ChEMBL Synonyms CEFTEZOLE SODIUM | CEFTEZOLE
Max Phase 0
Trade Names
Molecular Formula C13H12N8O4S3

Additional synonyms for CHEMBL1697829 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1=C(CSc2nncs2)CS[C@@H]3[C@H](NC(=O)Cn4cnnn4)C(=O)N13
Standard InChI InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21 ...
Download InChI
Standard InChI Key DZMVCVMFETWNIU-LDYMZIIASA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1697829

Molecule Features

CHEMBL1697829 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 CEFTEZOLE
The Cochrane Collaboration CEFTEZOLE

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 CHEMBL1697829. 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
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.983
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.629
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.541
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.390
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.328

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.896
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.741
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.542
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.284

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
440.5 440.0144 -1.59 7 234.92 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 2 1 12 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.6 .45 -.76 -4.47 2 28 0.37

Structural Alerts

There are 3 structural alerts for CHEMBL1697829. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01D - OTHER BETA-LACTAM ANTIBACTERIALS
J01DB - First-generation cephalosporins
J01DB12 - ceftezole

ChemSpider ChemSpider:DZMVCVMFETWNIU-LDYMZIIASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697829



ACToR 26973-24-0
ChEBI 135716
DrugCentral 561
eMolecules 36554021
EPA CompTox Dashboard DTXSID0022771
FDA SRS 2Z86SYP11W
IBM Patent System D551145D00F55950AEF9F9B40B637701
MolPort MolPort-019-995-066
Nikkaji J9.795K
PubChem 65755
PubChem: Thomson Pharma 15428594
SureChEMBL SCHEMBL147529
ZINC ZINC000003830473

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