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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6259
CHEMBL6259
Compound Name DIFLOXACIN
ChEMBL Synonyms ABBOTT-56619 | DIFLOXACIN HYDROCHLORIDE | DIFLOXACIN
Max Phase 0
Trade Names
Molecular Formula C21H19F2N3O3

Additional synonyms for CHEMBL6259 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4
Standard InChI InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17( ...
Download InChI
Standard InChI Key NOCJXYPHIIZEHN-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL6259

Molecule Features

CHEMBL6259 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DIFLOXACIN
The Cochrane Collaboration DIFLOXACIN

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 CHEMBL6259. 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
CHEMBL2276 c-Jun N-terminal kinase 1 Homo sapiens 0.998
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.994
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.993
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.982
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.555
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.339



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2276 c-Jun N-terminal kinase 1 Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.985
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.983
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.980
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.647
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.289
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.255

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
399.4 399.1394 2.72 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
6.17 7.41 .84 -.46 3 29 0.73

Structural Alerts

There are 2 structural alerts for CHEMBL6259. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NOCJXYPHIIZEHN-UHFFFAOYSA-N
PubChem SID: 29218066
Wikipedia Difloxacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6259



ACToR 98106-17-3
ChEBI 4537
eMolecules 901758
EPA CompTox Dashboard DTXSID5048348
FDA SRS 5Z7OO9FNFD
IBM Patent System 89467F346A03C43EE7E75DAA61BB1163
KEGG Ligand C11234
Mcule MCULE-3301012394
Metabolights MTBLC4537
MolPort MolPort-005-933-595
Nikkaji J22.039F
PubChem 40473223 56206
PubChem: Thomson Pharma 15475191
SureChEMBL SCHEMBL148765
ZINC ZINC000004099034

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