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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 0.999
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.999
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.995
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.993
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.993
CHEMBL3318 Tyrosinase Agaricus bisporus 0.953
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.935
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.916
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.886
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.823
CHEMBL2724 Estrogen receptor alpha Rattus norvegicus 0.781
CHEMBL3021 Estrogen receptor beta Rattus norvegicus 0.555
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.513
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.488
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.439
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.379
CHEMBL2622 Aldose reductase Rattus norvegicus 0.355
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.216



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1900 Aldose reductase Homo sapiens 0.999
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.999
CHEMBL242 Estrogen receptor beta Homo sapiens 0.998
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 0.998
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.992
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.990
CHEMBL2085 Macrophage migration inhibitory factor Homo sapiens 0.984
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.975
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.935
CHEMBL3318 Tyrosinase Agaricus bisporus 0.934
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.905
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.823
CHEMBL2724 Estrogen receptor alpha Rattus norvegicus 0.695
CHEMBL3021 Estrogen receptor beta Rattus norvegicus 0.687
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.675
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.652
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.593
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.558
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.539
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.511

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
168.2 167.9881 1.56 0 50.44 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 2 11 0.65

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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