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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1587
CHEMBL1587
Compound Name POLYTHIAZIDE
ChEMBL Synonyms RENESE | P-2525 | POLYTHIAZIDE | NEPHRIL
Max Phase 4 (Approved)
Trade Names RENESE | NEPHRIL
Molecular Formula C11H13ClF3N3O4S3

Additional synonyms for CHEMBL1587 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(=O)(=O)N
Standard InChI InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2 ...
Download InChI
Standard InChI Key CYLWJCABXYDINA-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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


CHEMBL1587

Molecule Features

CHEMBL1587 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC

Clinical Data

ClinicalTrials.gov POLYTHIAZIDE
The Cochrane Collaboration POLYTHIAZIDE

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 CHEMBL1587. 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 0.918
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.884
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.836
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.371
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.353
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.243



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.948
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.945
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.667
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.518
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.487
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.247
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.237

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
439.9 438.9709 1.66 4 109.57 NEUTRAL


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
9.3 - 2.04 2.04 1 25 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL1587. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C03 - DIURETICS
C03A - LOW-CEILING DIURETICS, THIAZIDES
C03AA - Thiazides, plain
C03AA05 - polythiazide

ChemSpider ChemSpider:CYLWJCABXYDINA-UHFFFAOYSA-N
PubChem SID: 144206688 SID: 170465068
Wikipedia Polythiazide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1587



ACToR 346-18-9
ChEBI 8327
DrugBank DB01324
DrugCentral 2228
eMolecules 1988581
EPA CompTox Dashboard DTXSID6025939
Guide to Pharmacology 7274
Human Metabolome Database HMDB0015419
IBM Patent System 437340385B2C9E28AF8CCD00038BD665
KEGG Ligand C07766
Nikkaji J2.035D
PharmGKB PA164748763
PubChem 4870
PubChem: Thomson Pharma 14783611
SureChEMBL SCHEMBL27909

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