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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL849
CHEMBL849
Compound Name TRICLOSAN
ChEMBL Synonyms DNDI1246774 | CH 3565 | CLOXIFENOL | TRICLOSAN | STRI-DEX FACE WASH | STRI-DEX CLEANSING BAR | CH-3565
Max Phase 4 (Approved)
Trade Names STRI-DEX FACE WASH | STRI-DEX CLEANSING BAR
Molecular Formula C12H7Cl3O2

Additional synonyms for CHEMBL849 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
Standard InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-1 ...
Download InChI
Standard InChI Key XEFQLINVKFYRCS-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL849

Molecule Features

CHEMBL849 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

Mechanism of Action ChEMBL Target References
Bacterial enoyl-[acyl-carrier-protein] reductase inhibitor Bacterial enoyl-[acyl-carrier-protein] reductase PubMed

Clinical Data

ClinicalTrials.gov TRICLOSAN
The Cochrane Collaboration TRICLOSAN

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 CHEMBL849. 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
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 1.000
CHEMBL6120 Solute carrier family 22 member 12 Homo sapiens 0.967
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.945
CHEMBL4017 Sodium channel protein type X alpha subunit Rattus norvegicus 0.911
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.806
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.514
CHEMBL2063 Ceramide glucosyltransferase Homo sapiens 0.286



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 1.000
CHEMBL2176859 Enoyl-[acyl-carrier-protein] reductase [NADPH] Staphylococcus aureus 1.000
CHEMBL3194 Transthyretin Homo sapiens 1.000
CHEMBL6120 Solute carrier family 22 member 12 Homo sapiens 0.983
CHEMBL1849 Enoyl-[acyl-carrier-protein] reductase Mycobacterium tuberculosis 0.977
CHEMBL4017 Sodium channel protein type X alpha subunit Rattus norvegicus 0.886
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.882
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.778
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.347
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.234

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
289.5 287.9512 5.14 2 29.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.8 - 5.34 5.2 2 17 0.83

Structural Alerts

There are no structural alerts for CHEMBL849

Compound Cross References

ATC D - DERMATOLOGICALS
D09 - MEDICATED DRESSINGS
D09A - MEDICATED DRESSINGS
D09AA - Medicated dressings with antiinfectives
D09AA06 - triclosan

D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AE - Phenol and derivatives
D08AE04 - triclosan

ChemSpider ChemSpider:XEFQLINVKFYRCS-UHFFFAOYSA-N
DailyMed triclosan
PubChem SID: 144205201 SID: 144214040 SID: 170464936 SID: 174006648 SID: 26754498 SID: 29215355 SID: 49674565 SID: 57260157
Wikipedia Triclosan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL849



ACToR 3380-34-5 112099-35-1
BindingDB 8726
Brenda 122987 34759 16745 68890 135316 24389 114865 744
ChEBI 164200
DrugBank DB08604
DrugCentral 3631
eMolecules 517128
EPA CompTox Dashboard DTXSID5032498
FDA SRS 4NM5039Y5X
Human Metabolome Database HMDB0061385
IBM Patent System 96566AD92878ECA0254CFD7818088D7A
KEGG Ligand C12059
LINCS LSM-2929
Mcule MCULE-2614621397
MolPort MolPort-003-666-702
NIH Clinical Collection SAM002554907
Nikkaji J7.727E
PDBe TCL
PubChem 5564
PubChem: Thomson Pharma 14922470
SureChEMBL SCHEMBL3269
ZINC ZINC000000002216

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