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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL267648
CHEMBL267648
Compound Name PEFLOXACIN
ChEMBL Synonyms 1589 RB | PEFLOXACIN MESYLATE | 41 982 RP | PEFLOXACIN | EU-5306
Max Phase 4 (Approved)
Trade Names
Molecular Formula C17H20FN3O3

Additional synonyms for CHEMBL267648 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3
Standard InChI InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18 ...
Download InChI
Standard InChI Key FHFYDNQZQSQIAI-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL267648

Molecule Features

CHEMBL267648 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov PEFLOXACIN
The Cochrane Collaboration PEFLOXACIN

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 CHEMBL267648. 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
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.945

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.987
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.496
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.317

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
333.4 333.1489 1.61 3 65.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.16 7.41 1.92 -.17 2 24 0.92

Structural Alerts

There are 2 structural alerts for CHEMBL267648. 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
J01MA03 - pefloxacin

ChemSpider ChemSpider:FHFYDNQZQSQIAI-UHFFFAOYSA-N
PubChem SID: 174006962
Wikipedia Pefloxacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL267648



ACToR 70458-92-3
BindingDB 57936
Brenda 30323
ChEBI 50199
DrugBank DB00487
DrugCentral 2071
eMolecules 601015
EPA CompTox Dashboard DTXSID3048493
FDA SRS 2H52Z9F2Q5
Human Metabolome Database HMDB0014630
IBM Patent System 1F4521D9D880B28861C71B25E6970493
LINCS LSM-5653
Mcule MCULE-3576829094
MolPort MolPort-000-883-203
Nikkaji J283.181C
PharmGKB PA164742856
PubChem 6919009 51081
PubChem: Thomson Pharma 14924442
SureChEMBL SCHEMBL34292
ZINC ZINC000000001894

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