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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL458769

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 0.998
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.993
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.983
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.926
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.852
CHEMBL2392 DNA polymerase beta Homo sapiens 0.849
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.808
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.735
CHEMBL5514 Huntingtin Homo sapiens 0.650
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.597
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.524
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.295



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.976
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.975
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.921
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.856
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.701
CHEMBL2392 DNA polymerase beta Homo sapiens 0.615
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.586
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.458
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.432
CHEMBL5514 Huntingtin Homo sapiens 0.389
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.344
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.212

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

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
FDA SRS F4X3L6068O
IBM Patent System 812B79900C58401892A81529C8DFD552
IBM Patents WO2010024870A1 US7488744 WO2001034187A2 EP1954244A1 US3968228 US20090269772 US20050038095 US4937077 US5776982 US20100226943 US7220763 US4243661 WO1994011492A1 US4752475 EP0211004A1 US4665100 US4962115 US5137896 US4229535 US4486439 EP1187813A1 US20070116729 US20040142940 WO2005060571A2 EP1878724A1 US7196095 EP2084519A2 US3973039 US4824847 EP0294941B1 US20060235035 US4073791 WO2001002388A1 US4225604 US20090005722 US6528531 US5420163 WO2008026012A1 US5135953 EP0246532B1 US20080220441 US6384052 US20090312380 US4130661 US4006143 US20090203912 EP0828487B1 US4044133 US4855299 EP1278520A1 US4544548 US20060293303 US3957997 EP0268135A2 US20060178358 EP0246532A1 US6034116 EP0279290A2 US5057525 US20070232617 US3991185 EP0035393A1 US5776981 WO2001034149A1 US4015016 EP1497260A1 US20040235930 EP1212317B1 EP0267520A2 WO2003000682A1 US4861758 EP2056875A1 US6291480 EP1278520B1 US4083984 EP1212317A1 WO2008127291A2 US7220769 WO2008009348A1 US7429590 US7504501 EP1603900A2 US6787550 WO2004080390A2 US4053602 EP0294941A1 EP0268135B1 WO2001000587A1 US4079069 WO2003087045A1 WO2001034150A1 US20040176396 WO2010000398A1 US4863731 US5646135 US5006341 US4552759 US5834473 WO2001034632A2 EP2044033A1
MolPort MolPort-003-666-679
Nikkaji J4.596I
PubChem 6034
PubChem: Thomson Pharma 15069079
SureChEMBL SCHEMBL540932
ZINC ZINC00001387

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