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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1453317
CHEMBL1453317
Compound Name DIETHYLTOLUAMIDE
ChEMBL Synonyms DIETHYLTOLUAMIDE | DEET
Max Phase 4 (Approved)
Trade Names
Molecular Formula C12H17NO

Additional synonyms for CHEMBL1453317 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)C(=O)c1cccc(C)c1
Standard InChI InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H ...
Download InChI
Standard InChI Key MMOXZBCLCQITDF-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


CHEMBL1453317

Molecule Features

CHEMBL1453317 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
MALARIAD008288EFO:0001068MALARIA3ClinicalTrials

Clinical Data

ClinicalTrials.gov DIETHYLTOLUAMIDE
The Cochrane Collaboration DIETHYLTOLUAMIDE

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 CHEMBL1453317. 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
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.989
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.917
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.782
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.553
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.327
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.307
CHEMBL236 Delta opioid receptor Homo sapiens 0.274



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.949
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.866
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.655
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.615
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.479
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.418
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.211

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
191.3 191.131 2.43 3 20.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.42 2.42 1 14 0.72

Structural Alerts

There are no structural alerts for CHEMBL1453317

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03B - INSECTICIDES AND REPELLENTS
P03BX - Other insecticides and repellents
P03BX01 - diethyltoluamide

ChemSpider ChemSpider:MMOXZBCLCQITDF-UHFFFAOYSA-N
PubChem SID: 144204654 SID: 144209178 SID: 144211234 SID: 170466080 SID: 17389576 SID: 26747323 SID: 26752940 SID: 56320635
Wikipedia DEET

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1453317



ACToR 134-62-3
ChEBI 7071
DrugCentral 4418
eMolecules 497732 27518452
EPA CompTox Dashboard DTXSID2021995
FDA SRS FB0C1XZV4Y
IBM Patent System 335696011FC5494DF542E7A88AC68973
KEGG Ligand C10935
LINCS LSM-4114
MolPort MolPort-002-317-244
Nikkaji J5.598K
PDBe DE3
PubChem 4284
PubChem: Thomson Pharma 15322272
SureChEMBL SCHEMBL29976
ZINC ZINC000000001291

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