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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 CH-3565 | Triclosan | Cloxifenol | DNDI1246774 | Stri-Dex Face Wash | Stri-Dex Cleansing Bar
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

Mechanism of Action

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

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

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 CHEMBL849

Alternate Forms of Compound in ChEMBL


CHEMBL849

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
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.992
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.747
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.385
CHEMBL2063 Ceramide glucosyltransferase Homo sapiens 0.254

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 1.000
CHEMBL3194 Transthyretin Homo sapiens 1.000
CHEMBL1849 Enoyl-[acyl-carrier-protein] reductase Mycobacterium tuberculosis 0.973
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.970
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.771
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.233

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

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
ChEBI 164200
DrugBank DB08604
eMolecules 517128
EPA CompTox Dashboard DTXSID5032498
FDA SRS 4NM5039Y5X
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 ZINC00002216

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