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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697734
CHEMBL1697734
Compound Name CHLORAMINE-T
ChEMBL Synonyms CHLORAMINE | CHLORAMINE-T | CHLOROZONE | TOSYLCHLORAMIDE SODIUM
Max Phase 0
Trade Names
Molecular Formula C7H7ClNNaO2S

Additional synonyms for CHEMBL1697734 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl
Standard InChI InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H, ...
Download InChI
Standard InChI Key VDQQXEISLMTGAB-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1697734

Molecule Features

CHEMBL1697734 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

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 CHEMBL1697734. 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
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.999
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.998
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.993
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 0.972
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.970
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.961
CHEMBL2283 Carbonic anhydrase II Bos taurus 0.939
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.938
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.905
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.880
CHEMBL3359 Formyl peptide receptor 1 Homo sapiens 0.874
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.874
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.860
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.849
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 0.833
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.743
CHEMBL4130 Endothelin receptor ET-A Sus scrofa 0.731
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.729
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.674
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.587



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.996
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.992
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.978
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.939
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.924
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 0.917
CHEMBL3359 Formyl peptide receptor 1 Homo sapiens 0.868
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.838
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.833
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.798
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.795
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.774
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.764
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.743
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.715
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.693
CHEMBL5767 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Mycobacterium tuberculosis 0.605
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.602
CHEMBL2283 Carbonic anhydrase II Bos taurus 0.599
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.597

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
205.7 204.9964 1.61 2 54.55 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.12 - 1.72 -.28 1 12 0.75

Structural Alerts

There are 5 structural alerts for CHEMBL1697734. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AX - Other antiseptics and disinfectants
D08AX04 - tosylchloramide sodium

ChemSpider ChemSpider:VDQQXEISLMTGAB-UHFFFAOYSA-N
Wikipedia Chloramine-T

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697734



ACToR 127-65-1
Brenda 33725 12469
ChEBI 53767
eMolecules 23888905 479491
EPA CompTox Dashboard DTXSID6040321
FDA SRS 328AS34YM6
MolPort MolPort-003-911-304
Nikkaji J3.263H
PubChem 3641960
PubChem: Thomson Pharma 16107631 14822833
SureChEMBL SCHEMBL19335

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