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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 0
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

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

Structural Alerts

There are no structural alerts for CHEMBL1453317

Alternate Forms of Compound in ChEMBL


CHEMBL1453317

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 0.981
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.868
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.668
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.560
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.235

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.924
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.791
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.608
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.522
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.474
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.333
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.205

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

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: 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
FDA SRS FB0C1XZV4Y
IBM Patent System 335696011FC5494DF542E7A88AC68973
IBM Patents US5744146 US6521603 EP2170253A2 WO2005041955A1 US6733767 US6001382 EP0939073A1 WO2002099023A2 US5827529 US20070292461 EP1745772B1 EP0696611A3 EP0793481A1 US5082866 WO2010046884A1 US7358279 US20050148833 EP1853610A1 WO2007072500A2 EP2203129A1 US20090130189 US20080138420 US6877271 US5578250 US5038394 WO2004024704A1 US20070257016 EP0677578B1 WO1997029735A1 US6991813 US5370924 US20080085983 EP0962135A1 US20040242913 EP1097405B1 WO2004035723A1 WO2001074279A1 US7435851 US20070265209 US20050148491 US20100068156 WO1997047195A1 US5902772 US20020006421 US20030190302 US4880625 US20100087529 US20100048737 US5182305 EP1216617A2 US20090087387 WO2008144734A1 US7105571 WO2000072676A1 US4959209 EP1893396A2 US20020051797 WO2008000834A1 US20050014730 WO1999048363A1 US20050009717 US20060276416 WO2010029069A1 WO2001036415A1 US5258408 US6867154 WO1998050040A1 EP0976328A3 EP1181008A1 WO2004000023A1 EP1558228A1 US20080064761 US6562359 US20050096256 EP1195173A1 WO2008074757A1 US20040097725 US20080219934 WO2005108326A1 US20020173472 EP1831272A1 WO2009067535A1 US5422118 WO2005044784A1 WO2010054926A1 WO2001030873A1 US20060039937 EP2249806A2 EP1484033A1 US7544637 WO1999024015A1 WO2005068484A1 US20040005343 US20070196412 US6015570 US20030044441 US4562794 EP1125577B1 US6326015 US6468549
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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