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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 DEET | DIETHYLTOLUAMIDE
Max Phase 3
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

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:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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 0.992
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.916
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.779
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.435
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.326
CHEMBL236 Delta opioid receptor Homo sapiens 0.323
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.308



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.967
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.867
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.656
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.612
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.481
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.343
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.210
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.203

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
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 ZINC00001291

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