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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106102
CHEMBL2106102
Compound Name CEFTIOLENE
ChEMBL Synonyms CEFTIOLENE
Max Phase 0
Trade Names
Molecular Formula C20H18N8O8S3

Additional synonyms for CHEMBL2106102 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\SC3=NNC( ...
Download SMILES
Standard InChI InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23 ...
Download InChI
Standard InChI Key WJXAHFZIHLTPFR-JLRJEBFFSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106102

Molecule Features

CHEMBL2106102 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 CEFTIOLENE
The Cochrane Collaboration CEFTIOLENE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106102. 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
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.987
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.981
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.894
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.846
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.728
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.276
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.223



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 1.000
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.924
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.900
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.396
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.320
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.293

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
594.6 594.041 -1.44 10 232.03 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
15 4 2 16 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.4 1.7 -1.06 -5.71 2 39 0.06

Structural Alerts

There are 21 structural alerts for CHEMBL2106102. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WJXAHFZIHLTPFR-JLRJEBFFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106102



FDA SRS 28TV2P33KF
Nikkaji J2.399.601D
PubChem 6537430
PubChem: Drugs of the Future 22395264
SureChEMBL SCHEMBL146473
ZINC ZINC000004215269

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