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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1359
CHEMBL1359
Compound Name ERTAPENEM
ChEMBL Synonyms Invanz | ERTAPENEM | MK-0826 | ERTAPENEM SODIUM
Max Phase 4 (Approved)
Trade Names INVANZ
Molecular Formula C22H25N3O7S

Additional synonyms for CHEMBL1359 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3C ...
Download SMILES
Standard InChI InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31 ...
Download InChI
Standard InChI Key JUZNIMUFDBIJCM-ANEDZVCMSA-N

Sources

  • British National Formulary
  • Orange Book
  • 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


CHEMBL1359

Molecule Features

CHEMBL1359 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PneumoniaD011014EFO:0003106pneumonia3ClinicalTrials
TuberculosisD014376Orphanet:3389Tuberculosis2ClinicalTrials
Renal Insufficiency, ChronicD051436EFO:0003884chronic kidney disease2ClinicalTrials
Diabetic FootD017719EFO:1001459diabetic foot3ClinicalTrials
InfectionD007239EFO:0000544infection3ClinicalTrials
ClinicalTrials
AppendicitisD001064EFO:0007149appendicitis2ClinicalTrials
EndometritisD004716EFO:1001312Endometritis1ClinicalTrials
SepsisD018805HP:0100806sepsis3ClinicalTrials
Urinary Tract InfectionsD014552EFO:0003103urinary tract infection3ClinicalTrials
ClinicalTrials
GonorrheaD006069DOID:7551gonorrhea3ClinicalTrials

Clinical Data

ClinicalTrials.gov ERTAPENEM
The Cochrane Collaboration ERTAPENEM

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 CHEMBL1359. 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 0.805

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.958

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
475.5 475.1413 0.94 7 156.27 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.03 7.79 -.72 -4.54 1 33 0.36

Structural Alerts

There are 4 structural alerts for CHEMBL1359. 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
J01DH - Carbapenems
J01DH03 - ertapenem

ChemSpider ChemSpider:JUZNIMUFDBIJCM-ANEDZVCMSA-N
DailyMed ertapenem sodium
Wikipedia Ertapenem

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1359



ACToR 153832-46-3
Brenda 3762
ChEBI 404903
DrugBank DB00303
DrugCentral 1046
EPA CompTox Dashboard DTXSID50165456
FDA SRS G32F6EID2H
Human Metabolome Database HMDB0014448
IBM Patent System CEF08C7158E2508D038A11AED4DFFBCD
MolPort MolPort-005-935-353
Nikkaji J2.766.498I
PharmGKB PA164777032
PubChem 150610
PubChem: Thomson Pharma 14761086 14785384
SureChEMBL SCHEMBL34454
ZINC ZINC000003918453

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