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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200438
CHEMBL1200438
Compound Name TIOCONAZOLE
ChEMBL Synonyms TZ-3 | TIOCONAZOLE | TROSYL | VAGISTAT | UK-20,349 | VAGISTAT-1
Max Phase 4 (Approved)
Trade Names TROSYL | TZ-3 | VAGISTAT | TIOCONAZOLE | VAGISTAT-1
Molecular Formula C16H13Cl3N2OS

Additional synonyms for CHEMBL1200438 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(C(Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1
Standard InChI InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4- ...
Download InChI
Standard InChI Key QXHHHPZILQDDPS-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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


CHEMBL1200438

Molecule Features

CHEMBL1200438 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:Over-The-Counter

Mechanism of Action

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

Clinical Data

ClinicalTrials.gov TIOCONAZOLE
The Cochrane Collaboration TIOCONAZOLE

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 CHEMBL1200438. 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
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 1.000
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.998
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.996
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.995
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.919



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL3348 Heme oxygenase 2 Rattus norvegicus 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL5035 Heme oxygenase 1 Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.999
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.879
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.831
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.760
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.728
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 0.676
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.403
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.318

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
387.7 385.9814 5.86 6 27.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.66 4.28 4.2 3 23 0.53

Structural Alerts

There are no structural alerts for CHEMBL1200438

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
G01AF08 - tioconazole

D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AC - Imidazole and triazole derivatives
D01AC07 - tioconazole

ChemSpider ChemSpider:QXHHHPZILQDDPS-UHFFFAOYSA-N
DailyMed tioconazole
PubChem SID: 144205987 SID: 170465343 SID: 50112684
Wikipedia Tioconazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200438



ACToR 65899-73-2
BindingDB 50370218
Brenda 88188
ChEBI 77898
ChemicalBook CB8416704
DrugBank DB01007
DrugCentral 2675
eMolecules 1989265
EPA CompTox Dashboard DTXSID3046619
Human Metabolome Database HMDB0015142
IBM Patent System 16F05D075235C6A2C8571CFE048DA026
KEGG Ligand C08082
LINCS LSM-5028
MolPort MolPort-003-666-711
Nikkaji J3.525D
PharmGKB PA164746156
PubChem 5482
PubChem: Drugs of the Future 12013844
PubChem: Thomson Pharma 14927524
Selleck tioconazole
SureChEMBL SCHEMBL41354

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