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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442687
CHEMBL442687
Compound Name TIOXOLONE
ChEMBL Synonyms THIOXOLONE | TIOXOLONE
Max Phase 0
Trade Names
Molecular Formula C7H4O3S

Additional synonyms for CHEMBL442687 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2SC(=O)Oc2c1
Standard InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
Standard InChI Key SLYPOVJCSQHITR-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


CHEMBL442687

Molecule Features

CHEMBL442687 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 TIOXOLONE
The Cochrane Collaboration TIOXOLONE

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 CHEMBL442687. 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
CHEMBL1900 Aldose reductase Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.999
CHEMBL2622 Aldose reductase Rattus norvegicus 0.997
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.992
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.988
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.924
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.826
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.821
CHEMBL2724 Estrogen receptor alpha Rattus norvegicus 0.789
CHEMBL3318 Tyrosinase Agaricus bisporus 0.712
CHEMBL3021 Estrogen receptor beta Rattus norvegicus 0.545
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.430
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.383
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.382
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.364
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.272
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.220



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1900 Aldose reductase Homo sapiens 0.999
CHEMBL2622 Aldose reductase Rattus norvegicus 0.999
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.999
CHEMBL242 Estrogen receptor beta Homo sapiens 0.998
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 0.997
CHEMBL2085 Macrophage migration inhibitory factor Homo sapiens 0.997
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.988
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.987
CHEMBL3318 Tyrosinase Agaricus bisporus 0.909
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.900
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.796
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.736
CHEMBL2724 Estrogen receptor alpha Rattus norvegicus 0.681
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.674
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.661
CHEMBL3021 Estrogen receptor beta Rattus norvegicus 0.654
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.645
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.594
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.523
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.476

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
168.2 167.9881 2.3 0 71.83 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.14 - 2.07 2 1 11 0.6

Structural Alerts

There are 3 structural alerts for CHEMBL442687. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D10 - ANTI-ACNE PREPARATIONS
D10A - ANTI-ACNE PREPARATIONS FOR TOPICAL USE
D10AB - Preparations containing sulfur
D10AB03 - tioxolone

ChemSpider ChemSpider:SLYPOVJCSQHITR-UHFFFAOYSA-N
PubChem SID: 144204937 SID: 174006774 SID: 26748702 SID: 56322573 SID: 93576641
Wikipedia Tioxolone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442687



ACToR 4991-65-5
BindingDB 50252093
ChEBI 568021
DrugCentral 3607
eMolecules 489013
EPA CompTox Dashboard DTXSID5045885
FDA SRS S0FAJ1R9CD
IBM Patent System F7E52AAA7BCD3BA502111564633A425A
LINCS LSM-19008
Mcule MCULE-4750186509
MolPort MolPort-000-198-907
Nikkaji J25.667F
NMRShiftDB 20208831
PubChem 72139
PubChem: Thomson Pharma 14772546
Selleck tioxolone
SureChEMBL SCHEMBL36433
ZINC ZINC000000002181

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