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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL91
CHEMBL91
Compound Name MICONAZOLE
ChEMBL Synonyms MICONAZOLE NITRATE COMBINATION PACK | GYNO-DAKTARIN | DERMONISTAT | Micatin | MONISTAT | MONISTAT 7 COMBINATION PACK | MONISTAT 1 COMBINATION PACK | M-ZOLE 3 COMBINATION PACK | DAKTARIN AKTIV | MONISTAT 5 | MONISTAT 3 | MICONAZOLE 7 | MICONAZOLE 3 COMBINATION PACK | MICONAZOLE 3 | FEMERON | MICONAZOLE | Dermazole | LORAMYC | DUMICOAT | MONISTAT 3 COMBINATION PACK | Monistat-3 combination pack | MICONAZOLE NITRATE | MONISTAT 3 COMBINATION PACK (PREFILLED) | M-ZOLE 7 DUAL PACK | MONISTAT 7 | ORAVIG | Conofite | R 14,889 | MICONAZOLE 7 COMBINATION PACK | Monistat-3 | Monistat-Derm | MONISTAT-DERM | ACORVIO | Vusion
Max Phase 4 (Approved)
Trade Names Conofite | Monistat-3 | Monistat-Derm | ACORVIO | MONISTAT-DERM | DUMICOAT | LORAMYC | Dermazole | FEMERON | MICONAZOLE 3 | MICONAZOLE 3 COMBINATION PACK | MICONAZOLE 7 | MONISTAT 3 | MONISTAT 5 | DAKTARIN AKTIV | M-ZOLE 3 COMBINATION PACK | MONISTAT 1 COMBINATION PACK | MONISTAT 7 COMBINATION PACK | MONISTAT | Micatin | DERMONISTAT | GYNO-DAKTARIN | MICONAZOLE NITRATE COMBINATION PACK | MONISTAT 3 COMBINATION PACK | Monistat-3 combination pack | MICONAZOLE NITRATE | MONISTAT 3 COMBINATION PACK (PREFILLED) | M-ZOLE 7 DUAL PACK | MONISTAT 7 | ORAVIG | MICONAZOLE 7 COMBINATION PACK
Molecular Formula C18H14Cl4N2O

Additional synonyms for CHEMBL91 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1
Standard InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24 ...
Download InChI
Standard InChI Key BYBLEWFAAKGYCD-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Drugs for Neglected Diseases Initiative (DNDi)
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL91

Molecule Features

CHEMBL91 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:Y 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
InfectionD007239EFO:0000544infection4ATC
Vaginosis, BacterialD016585EFO:0003932bacterial vaginosis2ClinicalTrials
Tinea PedisD014008EFO:0007512tinea pedis2ClinicalTrials
Trichomonas InfectionsD014245DOID:1947trichomoniasis2ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials

Clinical Data

ClinicalTrials.gov MICONAZOLE
The Cochrane Collaboration MICONAZOLE

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 CHEMBL91. 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
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 1.000
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.997
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.974
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.965
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.313



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3348 Heme oxygenase 2 Rattus norvegicus 1.000
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL5035 Heme oxygenase 1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.998
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.944
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 0.909
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.905
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.605
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.562
CHEMBL3467 P-glycoprotein 1 Mus musculus 0.431
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.351
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 0.214

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 4.97 4.9 3 25 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL91. 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
D01AC02 - miconazole

A - ALIMENTARY TRACT AND METABOLISM
A01 - STOMATOLOGICAL PREPARATIONS
A01A - STOMATOLOGICAL PREPARATIONS
A01AB - Antiinfectives and antiseptics for local oral treatment
A01AB09 - miconazole

D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AC - Imidazole and triazole derivatives
D01AC52 - miconazole, combinations

A - ALIMENTARY TRACT AND METABOLISM
A07 - ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS
A07A - INTESTINAL ANTIINFECTIVES
A07AC - Imidazole derivatives
A07AC01 - miconazole

S - SENSORY ORGANS
S02 - OTOLOGICALS
S02A - ANTIINFECTIVES
S02AA - Antiinfectives
S02AA13 - miconazole

J - ANTIINFECTIVES FOR SYSTEMIC USE
J02 - ANTIMYCOTICS FOR SYSTEMIC USE
J02A - ANTIMYCOTICS FOR SYSTEMIC USE
J02AB - Imidazole derivatives
J02AB01 - miconazole

G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AF - Imidazole derivatives
G01AF04 - miconazole

ChemSpider ChemSpider:BYBLEWFAAKGYCD-UHFFFAOYSA-N
DailyMed miconazole miconazole nitrate
PubChem SID: 144204152 SID: 443253 SID: 85148356
Wikipedia Miconazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL91



ACToR 22916-47-8
BindingDB 31772
Brenda 1206 127072 125890
ChEBI 82892
ChemicalBook CB6493824
DrugBank DB01110
DrugCentral 1800
eMolecules 902133
EPA CompTox Dashboard DTXSID6023319
Guide to Pharmacology 2449
Human Metabolome Database HMDB0015242
IBM Patent System 3CF993A9E3A0BD5630C95A5B88EAA12A
LINCS LSM-5165
Mcule MCULE-2106181573
MolPort MolPort-002-557-553
Nikkaji J11.471E
PharmGKB PA450494
PubChem 4189
PubChem: Thomson Pharma 14806704
Selleck Miconazole-Monistat
SureChEMBL SCHEMBL2866

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