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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13779
CHEMBL13779
Compound Name CARBADOX
ChEMBL Synonyms GS-6244 | MECADOX | CARBADOX
Max Phase 0
Trade Names
Molecular Formula C11H10N4O4

Additional synonyms for CHEMBL13779 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)N\N=C\c1c[n+]([O-])c2ccccc2[n+]1[O-]
Standard InChI InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5- ...
Download InChI
Standard InChI Key OVGGLBAWFMIPPY-WUXMJOGZSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL13779

Molecule Features

CHEMBL13779 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 CARBADOX
The Cochrane Collaboration CARBADOX

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 CHEMBL13779. 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
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.999
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.998
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.997
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.995
CHEMBL4079 G-protein coupled receptor kinase 2 Homo sapiens 0.988
CHEMBL4161 Urease Canavalia ensiformis 0.966
CHEMBL1795126 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Mus musculus 0.957
CHEMBL5514 Huntingtin Homo sapiens 0.952
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.949
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.926
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.922
CHEMBL2392 DNA polymerase beta Homo sapiens 0.913
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.895
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.876
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.847
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.733
CHEMBL4143 Calpain 2 Sus scrofa 0.695
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.681
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.675



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.997
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.992
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.983
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.981
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.972
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 0.967
CHEMBL5514 Huntingtin Homo sapiens 0.963
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.928
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.917
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.902
CHEMBL4218 Alpha trans-inducing protein (VP16) Herpes simplex virus (type 1 / strain 17) 0.865
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.853
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.820
CHEMBL2007628 Tyrosine-protein phosphatase non-receptor type 5 Homo sapiens 0.787
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.763
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.699
CHEMBL1293229 Nuclear receptor subfamily 4 group A member 1 Homo sapiens 0.633
CHEMBL2392 DNA polymerase beta Homo sapiens 0.629
CHEMBL1293287 Insulin-degrading enzyme Homo sapiens 0.613
CHEMBL3201 Aryl hydrocarbon receptor Homo sapiens 0.592

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
262.2 262.0702 -0.2 2 104.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.51 1.98 -1.41 -1.41 2 19 0.35

Structural Alerts

There are 8 structural alerts for CHEMBL13779. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OVGGLBAWFMIPPY-WUXMJOGZSA-N
PubChem SID: 144205009 SID: 170466261 SID: 26749017
Wikipedia Carbadox

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13779



ACToR 6804-07-5
eMolecules 901509 536351
EPA CompTox Dashboard DTXSID6043913
Human Metabolome Database HMDB0031762
MolPort MolPort-003-666-628
Nikkaji J2.176.859F
PubChem: Thomson Pharma 15490738
SureChEMBL SCHEMBL193112
ZINC ZINC000000156806

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