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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL826
CHEMBL826
Compound Name ENOXACIN
ChEMBL Synonyms ENOXACIN | AT-2266 | PD 107779 | Flumark | PENETREX | CI-919 | COMPRECIN
Max Phase 4 (Approved)
Trade Names PENETREX | Flumark | COMPRECIN
Molecular Formula C15H17FN4O3

Additional synonyms for CHEMBL826 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3
Standard InChI InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)1 ...
Download InChI
Standard InChI Key IDYZIJYBMGIQMJ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Drugs for Neglected Diseases Initiative (DNDi)
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL826

Molecule Features

CHEMBL826 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA gyrase inhibitor DNA gyrase PubMed PubMed PubMed PubMed
Topoisomerase IV inhibitor Topoisomerase IV PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OsteomyelitisD010019EFO:0003102osteomyelitis0ClinicalTrials

Clinical Data

ClinicalTrials.gov ENOXACIN
The Cochrane Collaboration ENOXACIN

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 CHEMBL826. 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
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.584

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4088 Topoisomerase IV subunit A Staphylococcus aureus 0.944
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.433

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
320.3 320.1285 0.66 3 87.46 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.04 8.19 1.59 -.62 2 23 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL826. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01M - QUINOLONE ANTIBACTERIALS
J01MA - Fluoroquinolones
J01MA04 - enoxacin

ChemSpider ChemSpider:IDYZIJYBMGIQMJ-UHFFFAOYSA-N
PubChem SID: 11112842 SID: 124882681 SID: 144204239 SID: 160657818 SID: 170465263 SID: 174006234 SID: 494643 SID: 855964
Wikipedia Enoxacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL826



ACToR 74011-58-8
BindingDB 50296358
Brenda 9708
ChEBI 157175
ChemicalBook CB2403021
DrugBank DB00467
DrugCentral 1013
eMolecules 538022
EPA CompTox Dashboard DTXSID5022984
FDA SRS 325OGW249P
Guide to Pharmacology 8882
Human Metabolome Database HMDB0014610
IBM Patent System B9AF296FDF581ADB829F083444485BF2
KEGG Ligand C06979
LINCS LSM-5848
Mcule MCULE-2632820619
MolPort MolPort-003-666-456
Nikkaji J20.568K
PharmGKB PA449462
PubChem 28230148 3229
PubChem: Drugs of the Future 12012631
PubChem: Thomson Pharma 14899277
Selleck Enoxacin(Penetrex)
SureChEMBL SCHEMBL33963
ZINC ZINC000019594549

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