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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL83668
CHEMBL83668
Compound Name TOLNAFTATE
ChEMBL Synonyms TIMOPED | TOLNAFTATE | SCH 10144 | MYCIL | TRITIN | DR. SCHOLL'S ATHLETE'S FOOT SPRAY | AFTATE | TINACTIN | TINADERM | TINEAFAX | TINADERM PLUS
Max Phase 4 (Approved)
Trade Names MYCIL | TIMOPED | TRITIN | TINADERM PLUS | DR. SCHOLL'S ATHLETE'S FOOT SPRAY | TINADERM | AFTATE | TINACTIN | TINEAFAX
Molecular Formula C19H17NOS

Additional synonyms for CHEMBL83668 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C(=S)Oc1ccc2ccccc2c1)c3cccc(C)c3
Standard InChI InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11- ...
Download InChI
Standard InChI Key FUSNMLFNXJSCDI-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • 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


CHEMBL83668

Molecule Features

CHEMBL83668 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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
EczemaD004485HP:0000964Eczema3ClinicalTrials

Clinical Data

ClinicalTrials.gov TOLNAFTATE
The Cochrane Collaboration TOLNAFTATE

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 CHEMBL83668. 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
CHEMBL2789 Estradiol 17-beta-dehydrogenase 2 Homo sapiens 1.000
CHEMBL1901 Cholecystokinin A receptor Homo sapiens 0.994
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.986
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.811
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.706
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.681
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.548
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.456
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.393
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.390
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.378
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.338
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.334
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.289



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2789 Estradiol 17-beta-dehydrogenase 2 Homo sapiens 0.993
CHEMBL1901 Cholecystokinin A receptor Homo sapiens 0.987
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.972
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.882
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.846
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.555
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.474
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.420
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.394
CHEMBL5514 Huntingtin Homo sapiens 0.371
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.355
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.230
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.229

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
307.4 307.1031 4.95 2 12.47 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.14 5.14 3 22 0.62

Structural Alerts

There are 2 structural alerts for CHEMBL83668. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE18 - tolnaftate

ChemSpider ChemSpider:FUSNMLFNXJSCDI-UHFFFAOYSA-N
PubChem SID: 11112516 SID: 124882425 SID: 144204072 SID: 144211680 SID: 170465508 SID: 174007421 SID: 26747038 SID: 56422400 SID: 855906
Wikipedia Tolnaftate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL83668



ACToR 2398-96-1
BindingDB 39349
Brenda 109657
ChEBI 9620
ChemicalBook CB4396231
DrugBank DB00525
DrugCentral 3617
eMolecules 594916
EPA CompTox Dashboard DTXSID3042477
FDA SRS 06KB629TKV
Human Metabolome Database HMDB0005005
IBM Patent System 8E68C4DFA2CA711D643A00E59405F3AF
LINCS LSM-5554
Mcule MCULE-6942707513
MolPort MolPort-002-893-958
Nikkaji J4.423G
PharmGKB PA164752438
PubChem 5510
PubChem: Thomson Pharma 14849863
Selleck tolnaftate
SureChEMBL SCHEMBL3520
ZINC ZINC000000057522

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