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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2059073
CHEMBL2059073
Compound Name SULISOBENZONE
ChEMBL Synonyms SUNGARD | SULISOBENZONE
Max Phase 0
Trade Names
Molecular Formula C14H12O6S

Additional synonyms for CHEMBL2059073 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c2ccccc2
Standard InChI InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)1 ...
Download InChI
Standard InChI Key CXVGEDCSTKKODG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2059073

Molecule Features

CHEMBL2059073 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 SULISOBENZONE
The Cochrane Collaboration SULISOBENZONE

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 CHEMBL2059073. 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
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.776
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.475
CHEMBL2789 Estradiol 17-beta-dehydrogenase 2 Homo sapiens 0.294
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.272
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.267

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.725
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.501
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.464
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.448
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.351
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.297
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.274
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.240
CHEMBL2392 DNA polymerase beta Homo sapiens 0.223

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
308.3 308.0355 1.88 4 100.9 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.7 - .99 -3.36 2 21 0.66

Structural Alerts

There are 5 structural alerts for CHEMBL2059073. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CXVGEDCSTKKODG-UHFFFAOYSA-N
PubChem SID: 144205192 SID: 144209530 SID: 144213779 SID: 170465489

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2059073



ACToR 4065-45-6
ChEBI 135312
ChemicalBook CB1359279
DrugBank DB11185
DrugCentral 3572
eMolecules 477303
EPA CompTox Dashboard DTXSID2042436
FDA SRS 1W6L629B4K
IBM Patent System A81BA196A40CC69726F4E69E08D64154
Mcule MCULE-1313711100
MolPort MolPort-001-760-064
Nikkaji J8.677K
PubChem 19988
PubChem: Thomson Pharma 14849889
SureChEMBL SCHEMBL16330
ZINC ZINC000001690324

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