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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL18504
CHEMBL18504
Compound Name ESUPRONE
ChEMBL Synonyms Esuprone
Max Phase 0
Trade Names
Molecular Formula C13H14O5S

Additional synonyms for CHEMBL18504 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCS(=O)(=O)Oc1ccc2C(=C(C)C(=O)Oc2c1)C
Standard InChI InChI=1S/C13H14O5S/c1-4-19(15,16)18-10-5-6-11-8(2)9(3)13(14) ...
Download InChI
Standard InChI Key CHDGAVDQRSPBTA-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL18504

Molecule Features

CHEMBL18504 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 ESUPRONE
The Cochrane Collaboration ESUPRONE

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 CHEMBL18504. 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
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL2756 Monoamine oxidase B Bos taurus 1.000
CHEMBL2039 Monoamine oxidase B Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.980
CHEMBL220 Acetylcholinesterase Homo sapiens 0.887
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.772
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.751
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.671
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.437
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.211
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL2756 Monoamine oxidase B Bos taurus 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.999
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.998
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.932
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.883
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.880
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.872
CHEMBL220 Acetylcholinesterase Homo sapiens 0.808
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.705
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.677
CHEMBL5763 Cholinesterase Equus caballus 0.561
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.463
CHEMBL1287620 Fructose-bisphosphate aldolase Mycobacterium tuberculosis 0.387
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.295
CHEMBL2885 Carbonic anhydrase III Homo sapiens 0.260
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.230

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
282.3 282.0562 2.14 3 73.58 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.65 2.65 2 19 0.64

Structural Alerts

There are 9 structural alerts for CHEMBL18504. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CHDGAVDQRSPBTA-UHFFFAOYSA-N
Wikipedia Esuprone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL18504



ACToR 91406-11-0
BindingDB 50282507
Brenda 163221
EPA CompTox Dashboard DTXSID60238549
FDA SRS K7EB9E48ZE
IBM Patent System 7CBFD538A476DB3F8B1F6CD6325F2A5D
Nikkaji J835.493F
PubChem 65827
PubChem: Thomson Pharma 14873069
SureChEMBL SCHEMBL571196

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