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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105399
CHEMBL2105399
Compound Name SULFAMOXOLE
ChEMBL Synonyms SULFAMOXOLE | SULPHAMOXOLE
Max Phase 0
Trade Names
Molecular Formula C11H13N3O3S

Additional synonyms for CHEMBL2105399 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1oc(NS(=O)(=O)c2ccc(N)cc2)nc1C
Standard InChI InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3- ...
Download InChI
Standard InChI Key CYFLXLSBHQBMFT-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105399

Molecule Features

CHEMBL2105399 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 SULFAMOXOLE
The Cochrane Collaboration SULFAMOXOLE

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 CHEMBL2105399. 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 0.999
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.991
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.960
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.893
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.892
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.863
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.851
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.799
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.786
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.722
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.689
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.638
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.516
CHEMBL2392 DNA polymerase beta Homo sapiens 0.470
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.307
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.304
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.251
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.230
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.218
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.212



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 1.000
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.999
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.977
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.973
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.962
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.954
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.941
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.864
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.843
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.781
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.757
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.680
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.552
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.548
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.508
CHEMBL5514 Huntingtin Homo sapiens 0.458
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.416
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.362
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.349
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.268

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
267.3 267.0678 1.67 3 98.22 NEUTRAL


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
7.22 1.97 .68 .32 2 18 0.82

Structural Alerts

There are 4 structural alerts for CHEMBL2105399. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01E - SULFONAMIDES AND TRIMETHOPRIM
J01EC - Intermediate-acting sulfonamides
J01EC03 - sulfamoxole

ChemSpider ChemSpider:CYFLXLSBHQBMFT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105399



ACToR 729-99-7
Brenda 35165
ChEBI 55548
DrugBank DB08798
DrugCentral 2520
eMolecules 511913
EPA CompTox Dashboard DTXSID5023617
FDA SRS HGG82XE020
Human Metabolome Database HMDB0015688
IBM Patent System 716472159D8295A9AC13B1266F9A5E66
MolPort MolPort-003-933-953
Nikkaji J6.953A
NMRShiftDB 20044519
PubChem 12894
PubChem: Thomson Pharma 14823957
SureChEMBL SCHEMBL151518
ZINC ZINC000000057302

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