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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL842
CHEMBL842
Compound Name CHLOROTHIAZIDE
ChEMBL Synonyms CHLOROTHIAZIDE | DIURIL | SALURIC | CHLOROTHIAZIDE SODIUM | CHLORTHIAZIDE
Max Phase 4 (Approved)
Trade Names SALURIC | CHLOROTHIAZIDE | DIURIL | CHLOROTHIAZIDE SODIUM
Molecular Formula C7H6ClN3O4S2

Additional synonyms for CHEMBL842 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
Standard InChI InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)1 ...
Download InChI
Standard InChI Key JBMKAUGHUNFTOL-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL842

Molecule Features

CHEMBL842 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Heart DiseasesD006331EFO:0003777heart disease3ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
ATC
Heart FailureD006333EFO:0000373congestive heart failure4DailyMed
DailyMed
DailyMed
DailyMed
HypertensionD006973EFO:0000537hypertension4ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
Vascular DiseasesD014652EFO:0004264vascular disease3ClinicalTrials
Nephrotic SyndromeD009404EFO:0004255nephrotic syndrome4DailyMed
DailyMed
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov CHLOROTHIAZIDE
The Cochrane Collaboration CHLOROTHIAZIDE

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 CHEMBL842. 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
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 1.000
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 1.000
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 1.000
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 1.000
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 1.000
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 1.000
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.999
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.999
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.997
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.988
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.971
CHEMBL5931 Carbonic anhydrase Saccharomyces cerevisiae S288c 0.968
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.961
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.925
CHEMBL5536 Genome polyprotein Hepatitis C virus genotype 1b (isolate Con1) (HCV) 0.847
CHEMBL5767 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Mycobacterium tuberculosis 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 1.000
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 1.000
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 1.000
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 1.000
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 1.000
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 1.000
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 1.000
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 1.000
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.995
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.995
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.990
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.990
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.989
CHEMBL5931 Carbonic anhydrase Saccharomyces cerevisiae S288c 0.985
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.914
CHEMBL5536 Genome polyprotein Hepatitis C virus genotype 1b (isolate Con1) (HCV) 0.872
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.845
CHEMBL5695 Intestinal alkaline phosphatase Bos taurus 0.609

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
295.7 294.9488 -0.06 1 118.69 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.95 - -.02 -1.29 1 17 0.75

Structural Alerts

There are no structural alerts for CHEMBL842

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C03 - DIURETICS
C03A - LOW-CEILING DIURETICS, THIAZIDES
C03AA - Thiazides, plain
C03AA04 - chlorothiazide

C - CARDIOVASCULAR SYSTEM
C03 - DIURETICS
C03A - LOW-CEILING DIURETICS, THIAZIDES
C03AH - Thiazides, combinations with psycholeptics and/or analgesics
C03AH01 - chlorothiazide, combinations

ChemSpider ChemSpider:JBMKAUGHUNFTOL-UHFFFAOYSA-N
DailyMed chlorothiazide chlorothiazide sodium
PubChem SID: 11110950 SID: 11110951 SID: 144203658 SID: 144208170 SID: 170465303 SID: 17389544 SID: 50105505 SID: 855976
Wikipedia Chlorothiazide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL842



ACToR 58-94-6
BindingDB 39351
Brenda 96277
ChEBI 3640
ChemicalBook CB6756754
DrugBank DB00880
DrugCentral 609
eMolecules 536171 2734469
EPA CompTox Dashboard DTXSID0022800
FDA SRS 77W477J15H
Guide to Pharmacology 4835
Human Metabolome Database HMDB0015018
IBM Patent System A25B15F7FD03A44AD81496149F71D712 D92FADC9EF9E28A48C596B935E1BACAE
KEGG Ligand C07461
LINCS LSM-5942
Mcule MCULE-3497410863
MolPort MolPort-003-666-143 MolPort-003-845-912
NIH Clinical Collection SAM002554891
Nikkaji J2.807J
PharmGKB PA448953
PubChem 2720
PubChem: Drugs of the Future 24714733
PubChem: Thomson Pharma 15023005
Selleck Chlorothiazide(Diuril)
SureChEMBL SCHEMBL22329
ZINC ZINC000003872055

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