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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL808
CHEMBL808
Compound Name ECONAZOLE
ChEMBL Synonyms GYNO-PEVARYL 1 CP PACK | ECOSTATIN | ECONAZOLE | ECONAZOLE NITRATE | ECOZA | ECOSTATIN TWIN PACK | GYNO-PEVARYL 150 | Spectazole | SQ 13050 | SPECTAZOLE | GYNO-PEVARYL | R 14,827 | ECOSTATIN-1 | PEVARYL | GYNO-PEVARYL ONCE
Max Phase 4 (Approved)
Trade Names GYNO-PEVARYL ONCE | PEVARYL | GYNO-PEVARYL 1 CP PACK | ECOSTATIN | ECONAZOLE NITRATE | ECOSTATIN TWIN PACK | ECOZA | GYNO-PEVARYL 150 | ECOSTATIN-1 | GYNO-PEVARYL | SPECTAZOLE
Molecular Formula C18H15Cl3N2O

Additional synonyms for CHEMBL808 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
Standard InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8- ...
Download InChI
Standard InChI Key LEZWWPYKPKIXLL-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • 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


CHEMBL808

Molecule Features

CHEMBL808 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:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cytochrome P450 51 inhibitor Cytochrome P450 51 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OnychomycosisD0140092ClinicalTrials
Tinea PedisD014008EFO:0007512tinea pedis3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov ECONAZOLE
The Cochrane Collaboration ECONAZOLE

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 CHEMBL808. 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
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 1.000
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.998
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.985
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.974
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.780



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5035 Heme oxygenase 1 Rattus norvegicus 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL3348 Heme oxygenase 2 Rattus norvegicus 1.000
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 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
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.978
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 0.948
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.941
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.930
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.912
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 0.872
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.825
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.806
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.600
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.475
CHEMBL5192 Botulinum neurotoxin type A Clostridium botulinum 0.291

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
381.7 380.025 5.8 6 27.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.68 4.48 4.41 3 24 0.54

Structural Alerts

There are no structural alerts for CHEMBL808

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AF - Imidazole derivatives
G01AF05 - econazole

D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AC - Imidazole and triazole derivatives
D01AC03 - econazole

ChemSpider ChemSpider:LEZWWPYKPKIXLL-UHFFFAOYSA-N
DailyMed econazole nitrate
PubChem SID: 104171384 SID: 448079
Wikipedia Econazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL808



ACToR 27220-47-9
BindingDB 31773
ChEBI 82873
DrugBank DB01127
DrugCentral 983
eMolecules 740272
EPA CompTox Dashboard DTXSID2029872
Guide to Pharmacology 2446
Human Metabolome Database HMDB0015259
IBM Patent System 1BB929A28CCB3A13748A31BF4DEB5252
KEGG Ligand C08068
LINCS LSM-1617
MolPort MolPort-005-933-574
Nikkaji J10.724G J304.909D J306.630D
PharmGKB PA164746010
PubChem 3198
PubChem: Thomson Pharma 14829428
SureChEMBL SCHEMBL34498

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