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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL485696
CHEMBL485696
Compound Name SULFISOMIDINE
ChEMBL Synonyms SULFISOMIDINE SODIUM | SULFISOMIDINE | SULFAISODIMIDINE | SULPHASOMIDINE
Max Phase 0
Trade Names
Molecular Formula C12H14N4O2S

Additional synonyms for CHEMBL485696 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
Standard InChI InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5- ...
Download InChI
Standard InChI Key YZMCKZRAOLZXAZ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL485696

Molecule Features

CHEMBL485696 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 SULFISOMIDINE
The Cochrane Collaboration SULFISOMIDINE

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 CHEMBL485696. 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 0.999
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.999
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.999
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.992
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.989
CHEMBL5815 C-C chemokine receptor type 9 Homo sapiens 0.959
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.942
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.851
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.783
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.623
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.470
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.347
CHEMBL3457 Kynurenine 3-monooxygenase Rattus norvegicus 0.288
CHEMBL1952 Thymidylate synthase Homo sapiens 0.231
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.228
CHEMBL5931 Carbonic anhydrase Saccharomyces cerevisiae S288c 0.218



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.999
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.998
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.995
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.992
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.987
CHEMBL5815 C-C chemokine receptor type 9 Homo sapiens 0.930
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.887
CHEMBL2331053 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 Homo sapiens 0.884
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.850
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.831
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.542
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.429
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.427
CHEMBL5686 6-phospho-1-fructokinase Trypanosoma brucei 0.421
CHEMBL2866 S-adenosylhomocysteine nucleosidase Escherichia coli K-12 0.402
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.281
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.273
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.228
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.221

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
278.3 278.0837 1.48 3 97.97 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.63 .58 .58 -1 2 19 0.83

Structural Alerts

There are 4 structural alerts for CHEMBL485696. 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
J01EB01 - sulfaisodimidine

ChemSpider ChemSpider:YZMCKZRAOLZXAZ-UHFFFAOYSA-N
PubChem SID: 144205683 SID: 170465986
Wikipedia Sulfisomidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL485696



ACToR 515-64-0
Brenda 212855
ChEBI 32166
DrugCentral 2526
eMolecules 494873
EPA CompTox Dashboard DTXSID1046390
FDA SRS W03L3ODK6E
IBM Patent System 63A4262D3B3DEB291B6C8DDEE327ECB9
Mcule MCULE-6011761791
MolPort MolPort-000-247-035
Nikkaji J4.404K
NMRShiftDB 20208377
PubChem 5343
PubChem: Thomson Pharma 14750814
SureChEMBL SCHEMBL34791
ZINC ZINC000000056658

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