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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110602
CHEMBL2110602
Compound Name CEPHACETRILE
ChEMBL Synonyms CEFACETRILE SODIUM | CEPHACETRILE SODIUM | BA 36278A | CEFACETRILE
Max Phase 0
Trade Names
Molecular Formula C13H13N3O6S

Additional synonyms for CHEMBL2110602 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(=O)O
Standard InChI InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14 ...
Download InChI
Standard InChI Key RRYMAQUWDLIUPV-BXKDBHETSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2110602

Molecule Features

CHEMBL2110602 compound icon
Drug Type:Natural Product-derived Rule of Five:Y 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 CEPHACETRILE
The Cochrane Collaboration CEPHACETRILE

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 CHEMBL2110602. 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
CHEMBL2065 Beta-lactamase TEM Escherichia coli 1.000
CHEMBL2725 Beta-lactamase Enterobacter cloacae 1.000
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.744
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.706
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.694
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.456
CHEMBL5956 Beta-lactamase SHV-1 Escherichia coli 0.292



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2725 Beta-lactamase Enterobacter cloacae 1.000
CHEMBL2065 Beta-lactamase TEM Escherichia coli 1.000
CHEMBL3499 Beta-lactamase class C Enterobacter cloacae 0.999
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.998
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.667
CHEMBL4114 Beta-lactamase Staphylococcus aureus 0.646
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.313

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
339.3 339.0525 -0.8 5 136.8 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.67 - -1.6 -6.33 0 23 0.49

Structural Alerts

There are 5 structural alerts for CHEMBL2110602. 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
J01DB10 - cefacetrile

ChemSpider ChemSpider:RRYMAQUWDLIUPV-BXKDBHETSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110602



ACToR 10206-21-0
ChEBI 135437
DrugBank DB01414
DrugCentral 524
eMolecules 31592228
EPA CompTox Dashboard DTXSID0022779
FDA SRS FDM21QQ344
Human Metabolome Database HMDB0015484
IBM Patent System 178C4FDB792CA25D561A62BBD121F5C1
MolPort MolPort-006-119-381
Nikkaji J9.817E
PharmGKB PA164776752
PubChem 91562
PubChem: Thomson Pharma 15397704
SureChEMBL SCHEMBL141792
ZINC ZINC000003830496

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