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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL458769
CHEMBL458769
Compound Name ETHOPABATE
ChEMBL Synonyms ETHOPABATE
Max Phase 0
Trade Names
Molecular Formula C12H15NO4

Additional synonyms for CHEMBL458769 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1cc(NC(=O)C)ccc1C(=O)OC
Standard InChI InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15) ...
Download InChI
Standard InChI Key GOVWOKSKFSBNGD-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL458769

Molecule Features

CHEMBL458769 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 ETHOPABATE
The Cochrane Collaboration ETHOPABATE

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 CHEMBL458769. 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
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.997
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.993
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.985
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.930
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.880
CHEMBL2392 DNA polymerase beta Homo sapiens 0.865
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.850
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.828
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.769
CHEMBL5514 Huntingtin Homo sapiens 0.675
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.628
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.535
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.301



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.979
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.978
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.936
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.886
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.842
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.761
CHEMBL2392 DNA polymerase beta Homo sapiens 0.665
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.647
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.521
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.501
CHEMBL5514 Huntingtin Homo sapiens 0.450
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.448
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.414
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.257
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.214

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
237.3 237.1001 1.14 5 64.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.54 1.54 1 17 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL458769. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GOVWOKSKFSBNGD-UHFFFAOYSA-N
PubChem SID: 170466827 SID: 29216316
Wikipedia Ethopabate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL458769



ACToR 59-06-3
eMolecules 474360
EPA CompTox Dashboard DTXSID6046264
FDA SRS F4X3L6068O
IBM Patent System 812B79900C58401892A81529C8DFD552
MolPort MolPort-003-666-679
Nikkaji J4.596I
PubChem 6034
PubChem: Thomson Pharma 15069079
SureChEMBL SCHEMBL540932
ZINC ZINC000000001387

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