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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL310671
CHEMBL310671
Compound Name SACCHARIN
ChEMBL Synonyms E954 | SACCHARIN | GLUSIDE | BENZOSULFINIDE | SWEETA
Max Phase 1
Trade Names
Molecular Formula C7H5NO3S

Additional synonyms for CHEMBL310671 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NS(=O)(=O)c2ccccc12
Standard InChI InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8 ...
Download InChI
Standard InChI Key CVHZOJJKTDOEJC-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL310671

Molecule Features

CHEMBL310671 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

Clinical Data

ClinicalTrials.gov SACCHARIN
The Cochrane Collaboration SACCHARIN

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 CHEMBL310671. 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
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.784
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.740
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.453
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.282
CHEMBL5658 Prostaglandin E synthase Homo sapiens 0.268

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5533 Nuclear factor NF-kappa-B p65 subunit Homo sapiens 0.722
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.549
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.495
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.444
CHEMBL248 Leukocyte elastase Homo sapiens 0.239
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.212

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
183.2 182.999 0.36 0 71.62 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.6 - .91 -1.09 1 12 0.63

Structural Alerts

There are no structural alerts for CHEMBL310671

Compound Cross References

ChemSpider ChemSpider:CVHZOJJKTDOEJC-UHFFFAOYSA-N
PubChem SID: 144204911 SID: 144209078 SID: 144213267 SID: 170465766 SID: 26748529 SID: 26753733
Wikipedia Saccharin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL310671



ACToR 81-07-2 126987-83-5
Atlas saccharine solution alone (control)
BindingDB 29278
Brenda 117807 165534 5825
ChEBI 32111
DrugBank DB12418
eMolecules 478184
EPA CompTox Dashboard DTXSID5021251
FDA SRS FST467XS7D
Guide to Pharmacology 5432
Human Metabolome Database HMDB0029723
IBM Patent System F7BAE2BC0449395210A6813C8AB81490
KEGG Ligand C12283
Mcule MCULE-3632531025
MolPort MolPort-000-881-701
Nikkaji J747.663I J3.855E
NMRShiftDB 20032280
PDBe LSA
PubChem 5143
PubChem: Thomson Pharma 14748396
SureChEMBL SCHEMBL3816
ZINC ZINC000002560357

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