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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201039
CHEMBL1201039
Compound Name BENZTHIAZIDE
ChEMBL Synonyms AQUATAG | FOVANE | EXNA | BENZTHIAZIDE | URESE
Max Phase 4 (Approved)
Trade Names URESE | BENZTHIAZIDE | EXNA | FOVANE | AQUATAG
Molecular Formula C15H14ClN3O4S3

Additional synonyms for CHEMBL1201039 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc3ccccc3)NS2(=O)=O
Standard InChI InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)2 ...
Download InChI
Standard InChI Key NDTSRXAMMQDVSW-UHFFFAOYSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1201039

Molecule Features

CHEMBL1201039 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Thiazide-sensitive sodium-chloride cotransporter inhibitor Thiazide-sensitive sodium-chloride cotransporter DOI

Clinical Data

ClinicalTrials.gov BENZTHIAZIDE
The Cochrane Collaboration BENZTHIAZIDE

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 CHEMBL1201039. 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
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.997
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.996
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.993
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.978
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.958
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.838
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.825
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.797
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.571
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.452



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.996
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.995
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.994
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.994
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.992
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.989
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.953
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.884
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.506
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.471

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
432 430.9835 2.24 5 118.69 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.9 - 1.75 .44 2 26 0.75

Structural Alerts

There are no structural alerts for CHEMBL1201039

Compound Cross References

ChemSpider ChemSpider:NDTSRXAMMQDVSW-UHFFFAOYSA-N
PubChem SID: 11112238 SID: 124882104 SID: 144203938 SID: 170465246 SID: 26747882 SID: 855918
Wikipedia Benzthiazide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201039



ACToR 91-33-8
ChEBI 3047
DrugBank DB00562
DrugCentral 332
eMolecules 1985676
EPA CompTox Dashboard DTXSID4022658
FDA SRS 1TD8J48L61
Guide to Pharmacology 7125
Human Metabolome Database HMDB0014702
IBM Patent System 87F85EC128CA58C5C33507A8014B2ED5
KEGG Ligand C07759
LINCS LSM-2474
Mcule MCULE-7096059645
MolPort MolPort-003-940-508 MolPort-003-666-130
Nikkaji J5.235C
PharmGKB PA164776841
PubChem 2343
PubChem: Thomson Pharma 15007355
SureChEMBL SCHEMBL26257
ZINC ZINC000003871698

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