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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1276310
CHEMBL1276310
Compound Name TEMOCILLIN
ChEMBL Synonyms TEMOCILLIN | BRL 17421 [AS SODIUM]
Max Phase 3
Trade Names
Molecular Formula C16H18N2O7S2

Additional synonyms for CHEMBL1276310 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@]1(NC(=O)C(C(=O)O)c2ccsc2)[C@H]3SC(C)(C)[C@@H](N3C1=O)C ...
Download SMILES
Standard InChI InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14 ...
Download InChI
Standard InChI Key BVCKFLJARNKCSS-DWPRYXJFSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1276310

Molecule Features

CHEMBL1276310 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov TEMOCILLIN
The Cochrane Collaboration TEMOCILLIN

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 CHEMBL1276310. 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 0.385

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.337
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.264

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
414.5 414.0555 0.52 6 133.24 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.46 - 7.19 2.44 1 27 0.35

Structural Alerts

There are 9 structural alerts for CHEMBL1276310. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01C - BETA-LACTAM ANTIBACTERIALS, PENICILLINS
J01CA - Penicillins with extended spectrum
J01CA17 - temocillin

ChemSpider ChemSpider:BVCKFLJARNKCSS-DWPRYXJFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1276310



ACToR 66148-78-5
Brenda 41098
ChEBI 51817
DrugBank DB12343
DrugCentral 2587
IBM Patent System 5B35411AF9CB6095DE0F9EC716AF9505
Nikkaji J21.367E
PubChem 171758
PubChem: Thomson Pharma 14831272 14831273
SureChEMBL SCHEMBL34084

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