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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201046
CHEMBL1201046
Compound Name CEFORANIDE
ChEMBL Synonyms BL-S786 | PRECEF | CEFORANIDE
Max Phase 4 (Approved)
Trade Names PRECEF
Molecular Formula C20H21N7O6S2

Additional synonyms for CHEMBL1201046 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C ...
Download SMILES
Standard InChI InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-1 ...
Download InChI
Standard InChI Key SLAYUXIURFNXPG-CRAIPNDOSA-N

Sources

  • AstraZeneca Deposited Data
  • 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


CHEMBL1201046

Molecule Features

CHEMBL1201046 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Bacterial penicillin-binding protein inhibitor Bacterial penicillin-binding protein PubMed PubMed

Clinical Data

ClinicalTrials.gov CEFORANIDE
The Cochrane Collaboration CEFORANIDE

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 CHEMBL1201046. 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 0.899
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.679
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.587
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.321
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.290

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.676
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.264
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.263
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.258
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.237
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.220

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
519.6 519.0995 -0.71 10 193.63 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 4 2 13 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.52 8.98 -.36 -3.87 2 35 0.23

Structural Alerts

There are 4 structural alerts for CHEMBL1201046. 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
J01DC - Second-generation cephalosporins
J01DC11 - ceforanide

ChemSpider ChemSpider:SLAYUXIURFNXPG-CRAIPNDOSA-N
PubChem SID: 144204221
Wikipedia Ceforanide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201046



ACToR 60925-61-3
ChEBI 3495
DrugBank DB00923
DrugCentral 544
eMolecules 32452414
EPA CompTox Dashboard DTXSID1022760
FDA SRS 8M1YF8951V
Human Metabolome Database HMDB0015059
IBM Patent System 16F14012A6EF53F0FC13124743316161
KEGG Ligand C06884
LINCS LSM-2838
MolPort MolPort-006-167-662
Nikkaji J39.141G
PharmGKB PA164746057
PubChem 43507
PubChem: Drugs of the Future 24714908
PubChem: Thomson Pharma 15011229
SureChEMBL SCHEMBL122072
ZINC ZINC000003830434

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