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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL542414
CHEMBL542414
Compound Name DIFLOXACIN HYDROCHLORIDE
ChEMBL Synonyms ABBOTT-56619 | DIFLOXACIN HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C21H20ClF2N3O3

Additional synonyms for CHEMBL542414 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL542414

Molecule Features

CHEMBL542414 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:Unknown

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 CHEMBL542414. 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 CHEMBL542414. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JFMGBGLSDVIOHL-UHFFFAOYSA-N
PubChem SID: 144205958 SID: 170465623

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL542414



ACToR 91296-86-5
ChemicalBook CB8208196
eMolecules 499246
EPA CompTox Dashboard DTXSID2046599
FDA SRS XJ0260HJ0O
Mcule MCULE-6812538336
MolPort MolPort-003-846-696
PubChem 56205
PubChem: Drugs of the Future 12012898
PubChem: Thomson Pharma 14759078
SureChEMBL SCHEMBL203110

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