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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105567
CHEMBL2105567
Compound Name CEFALONIUM
ChEMBL Synonyms CEFALONIUM | CEPHALONIUM | 41071
Max Phase 0
Trade Names
Molecular Formula C20H18N4O5S2

Additional synonyms for CHEMBL2105567 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C ...
Download SMILES
Standard InChI InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31- ...
Download InChI
Standard InChI Key FMZXNVLFJHCSAF-DNVCBOLYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105567

Molecule Features

CHEMBL2105567 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 CEFALONIUM
The Cochrane Collaboration CEFALONIUM

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 CHEMBL2105567. 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 0.981
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.840
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.649
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.488
CHEMBL5514 Huntingtin Homo sapiens 0.282
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.259



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.998
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.762
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.694
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.330
CHEMBL5514 Huntingtin Homo sapiens 0.293

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
458.5 458.0719 -1.22 7 136.51 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.41 - -3.52 -2.92 2 31 0.39

Structural Alerts

There are 6 structural alerts for CHEMBL2105567. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FMZXNVLFJHCSAF-DNVCBOLYSA-N
PubChem SID: 144204099 SID: 170466431

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105567



ACToR 5575-21-3
ChEBI 95345
eMolecules 10176954
EPA CompTox Dashboard DTXSID5045388
FDA SRS K2P920217W
PubChem 21743
PubChem: Thomson Pharma 15083043
SureChEMBL SCHEMBL125252

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