ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1571863
CHEMBL1571863
Compound Name ISOCONAZOLE
ChEMBL Synonyms ISOCONAZOLE | TRAVOGYN | R-15,454 [AS NITRATE SALT] | ISOCONAZOLE NITRATE
Max Phase 4 (Approved)
Trade Names TRAVOGYN
Molecular Formula C18H14Cl4N2O

Additional synonyms for CHEMBL1571863 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(C(Cn2ccnc2)OCc3c(Cl)cccc3Cl)c(Cl)c1
Standard InChI InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-2 ...
Download InChI
Standard InChI Key MPIPASJGOJYODL-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1571863

Molecule Features

CHEMBL1571863 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

Clinical Data

ClinicalTrials.gov ISOCONAZOLE
The Cochrane Collaboration ISOCONAZOLE

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 CHEMBL1571863. 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
CHEMBL340 Cytochrome P450 3A4 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.999
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.993
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.990
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 0.983
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.968
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.926



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL3348 Heme oxygenase 2 Rattus norvegicus 1.000
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL5035 Heme oxygenase 1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.999
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.984
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.984
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.831
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.829
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.691
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.638
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.308

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
416.1 413.986 6.45 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
- 6.64 4.88 4.81 3 25 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL1571863. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AC - Imidazole and triazole derivatives
D01AC05 - isoconazole

G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AF - Imidazole derivatives
G01AF07 - isoconazole

ChemSpider ChemSpider:MPIPASJGOJYODL-UHFFFAOYSA-N
PubChem SID: 144204167 SID: 170466012 SID: 56463710

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1571863



ACToR 27523-40-6
BindingDB 31771
ChEBI 83667
DrugBank DB08943
eMolecules 36552975
EPA CompTox Dashboard DTXSID7045447
IBM Patent System 53E144EF68F252404E006281ECE2C263
LINCS LSM-6515
Nikkaji J9.900G
PubChem 3760
PubChem: Thomson Pharma 15476272
SureChEMBL SCHEMBL148288

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