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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL277535
CHEMBL277535
Compound Name BIFONAZOLE
ChEMBL Synonyms MYCOSPOR | BAY H 4502 | BIFONAZOLE
Max Phase 4 (Approved)
Trade Names MYCOSPOR
Molecular Formula C22H18N2

Additional synonyms for CHEMBL277535 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc(cc1)C(c2ccc(cc2)c3ccccc3)n4ccnc4
Standard InChI InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24 ...
Download InChI
Standard InChI Key OCAPBUJLXMYKEJ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL277535

Molecule Features

CHEMBL277535 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Tinea PedisD014008EFO:0007512tinea pedis2ClinicalTrials
OnychomycosisD0140093ClinicalTrials

Clinical Data

ClinicalTrials.gov BIFONAZOLE
The Cochrane Collaboration BIFONAZOLE

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 CHEMBL277535. 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
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL2722 Cytochrome P450 11B2 Homo sapiens 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.984
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.945
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 0.928



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL2722 Cytochrome P450 11B2 Homo sapiens 1.000
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.988
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 0.946
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.840
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.681
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.471
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.262

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
310.4 310.147 5.19 4 17.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 1 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.55 4.69 4.63 4 24 0.51

Structural Alerts

There are no structural alerts for CHEMBL277535

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AC - Imidazole and triazole derivatives
D01AC60 - bifonazole, combinations

D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AC - Imidazole and triazole derivatives
D01AC10 - bifonazole

ChemSpider ChemSpider:OCAPBUJLXMYKEJ-UHFFFAOYSA-N
PubChem SID: 104171382 SID: 144204401 SID: 170465826 SID: 26719682 SID: 26747221 SID: 56422098 SID: 855867
Wikipedia Bifonazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL277535



ACToR 60628-96-8
BindingDB 50128548
Brenda 9975 38333
ChEBI 78692
ChemicalBook CB8138176
DrugBank DB04794
DrugCentral 370
eMolecules 535460
EPA CompTox Dashboard DTXSID9045631
Human Metabolome Database HMDB0015583
IBM Patent System D3185431ECDDB822C37C6F332517C477
LINCS LSM-5184
Mcule MCULE-1275076931
MolPort MolPort-003-666-632
NIH Clinical Collection SAM001246775
Nikkaji J17.988D
PharmGKB PA164746464
PubChem 2378
PubChem: Drugs of the Future 12013311
PubChem: Thomson Pharma 14874247
Selleck bifonazole
SureChEMBL SCHEMBL36803

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