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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1604
CHEMBL1604
Compound Name CEPHRADINE
ChEMBL Synonyms Ecosporina | VELOSEF '250' | VELOSEF | CEPHRADINE | SQ 11436 | SK&F D-39304 | CEFRADINE | SQ 22022 [DIHYDRATE] | ANSPOR | SQ-22022 | NICEF | VELOSEF '125' | VELOSEF '500' | SK-D-39304
Max Phase 4 (Approved)
Trade Names Cefradine | VELOSEF | ANSPOR | NICEF | VELOSEF '125' | VELOSEF '500' | CEPHRADINE | Ecosporina | VELOSEF '250'
Molecular Formula C16H19N3O4S

Additional synonyms for CHEMBL1604 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O
Standard InChI InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22) ...
Download InChI
Standard InChI Key RDLPVSKMFDYCOR-UEKVPHQBSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1604

Molecule Features

CHEMBL1604 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y 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

Clinical Data

ClinicalTrials.gov CEPHRADINE
The Cochrane Collaboration CEPHRADINE

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 CHEMBL1604. 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
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.356
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.205

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.853
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
349.4 349.1096 0.35 4 112.73 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.12 7.37 .48 -2.52 0 24 0.5

Structural Alerts

There are 4 structural alerts for CHEMBL1604. 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
J01DB09 - cefradine

ChemSpider ChemSpider:RDLPVSKMFDYCOR-UEKVPHQBSA-N
PubChem SID: 144207037 SID: 170465355
Wikipedia Cefradine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1604



ACToR 38821-53-3
BindingDB 50370585
Brenda 197696 21559 47848
ChEBI 3547
ChemicalBook CB2341505
DrugBank DB01333
DrugCentral 576
eMolecules 536524
EPA CompTox Dashboard DTXSID4022785
FDA SRS 9YA6SX5S4D
Guide to Pharmacology 4830
Human Metabolome Database HMDB0015428
IBM Patent System CE289A4E3C09E05B1CDCF649552D3486
KEGG Ligand C06897
MolPort MolPort-003-940-846
Nikkaji J3.185B
PharmGKB PA448890
PubChem 38103 40467109
PubChem: Thomson Pharma 15076177
SureChEMBL SCHEMBL3244
ZINC ZINC000003830515

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