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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107489
CHEMBL2107489
Compound Name SULFATHIOUREA
ChEMBL Synonyms SULFATHIOCARBAMIDE | SULFATHIOUREA | SULPHATHIOUREA
Max Phase 0
Trade Names
Molecular Formula C7H9N3O2S2

Additional synonyms for CHEMBL2107489 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=S)NS(=O)(=O)c1ccc(N)cc1
Standard InChI InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4 ...
Download InChI
Standard InChI Key UEMLYRZWLVXWRU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2107489

Molecule Features

CHEMBL2107489 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 SULFATHIOUREA
The Cochrane Collaboration SULFATHIOUREA

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 CHEMBL2107489. 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
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 1.000
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 1.000
CHEMBL281 Carbonic anhydrase IV Bos taurus 1.000
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.994
CHEMBL204 Thrombin Homo sapiens 0.993
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.992
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.984
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.981
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.977
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.973
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.968
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.965
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.912
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.910
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.888
CHEMBL2283 Carbonic anhydrase II Bos taurus 0.878
CHEMBL5931 Carbonic anhydrase Saccharomyces cerevisiae S288c 0.798



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 1.000
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 1.000
CHEMBL281 Carbonic anhydrase IV Bos taurus 1.000
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.988
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.987
CHEMBL2283 Carbonic anhydrase II Bos taurus 0.976
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.957
CHEMBL204 Thrombin Homo sapiens 0.956
CHEMBL5767 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Mycobacterium tuberculosis 0.955
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.938
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.937
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.862
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.824
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.816
CHEMBL5931 Carbonic anhydrase Saccharomyces cerevisiae S288c 0.666
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.610
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.607

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
231.3 231.0136 -0.21 2 98.21 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-3.17 1.89 -.32 -2.24 1 14 0.48

Structural Alerts

There are 9 structural alerts for CHEMBL2107489. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01E - SULFONAMIDES AND TRIMETHOPRIM
J01EB - Short-acting sulfonamides
J01EB08 - sulfathiourea

ChemSpider ChemSpider:UEMLYRZWLVXWRU-UHFFFAOYSA-N
PubChem SID: 144206297

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107489



ACToR 515-49-1
ChEBI 131723
DrugCentral 3567
EPA CompTox Dashboard DTXSID4046868
FDA SRS MXF9G4I1V5
IBM Patent System 2135289E49342C8C1A3DC7370B191841
Nikkaji J830C
PubChem 3000579
PubChem: Thomson Pharma 14822934
SureChEMBL SCHEMBL149742
ZINC ZINC000003873929

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