Detailed information for compound 1101554

Basic information

Technical information
  • TDR Targets ID: 1101554
  • Name: ethyl 6,7-dichloro-1-oxido-4-oxo-3-phenylquin oxalin-4-ium-2-carboxylate
  • MW: 379.194 | Formula: C17H12Cl2N2O4
  • H donors: 0 H acceptors: 3 LogP: 2.69 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1[n+]([O-])c2cc(Cl)c(cc2[n+](c1c1ccccc1)[O-])Cl
  • InChi: 1S/C17H12Cl2N2O4/c1-2-25-17(22)16-15(10-6-4-3-5-7-10)20(23)13-8-11(18)12(19)9-14(13)21(16)24/h3-9H,2H2,1H3
  • InChiKey: BRHZSLZKEOOOLJ-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 6,7-dichloro-1-oxido-4-oxo-3-phenyl-quinoxalin-4-ium-2-carboxylate
  • 6,7-dichloro-1-oxido-4-oxo-3-phenyl-2-quinoxalin-4-iumcarboxylic acid ethyl ester
  • 6,7-dichloro-4-keto-1-oxido-3-phenyl-quinoxalin-4-ium-2-carboxylic acid ethyl ester
  • NSC731201
  • ethyl 6,7-dichloro-3-phenyl-2-quinoxalincarboxylate 1,4-dioxide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.00306532 0.5 0.5
Echinococcus granulosus laminin 0.00306532 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00306532 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00306532 0.5 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.00306532 0.5 0.5
Schistosoma mansoni egf-like domain protein 0.00306532 0.5 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.00306532 0.5 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.00306532 0.5 0.5
Echinococcus multilocularis fibrillin 1 0.00306532 0.5 0.5
Echinococcus granulosus Tolloid protein 1 0.00306532 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00306532 0.5 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.00306532 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00306532 0.5 0.5
Brugia malayi Fibulin-1 precursor 0.00306532 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.00306532 0.5 0.5
Onchocerca volvulus Arrow homolog 0.00306532 0.5 0.5
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.00306532 0.5 0.5
Echinococcus multilocularis Tolloid protein 1 0.00306532 0.5 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.00306532 0.5 0.5
Echinococcus multilocularis laminin 0.00306532 0.5 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.00306532 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 94 % Antitrypanosomal activity against Trypanosoma cruzi CL Brener clone epimastigotes assessed as cell death at 25 uM after 2 days by MTT assay relative to control ChEMBL. 21506600
Activity (functional) = 100 % Antitrypanosomal activity against Trypanosoma cruzi Colombiana epimastigotes assessed as cell death at 25 uM after 2 days by MTT assay relative to control ChEMBL. 21506600
Activity (functional) = 100 % Antitrypanosomal activity against Trypanosoma cruzi Y epimastigotes assessed as cell death at 25 uM after 2 days by MTT assay relative to control ChEMBL. 21506600
GI (functional) = 99 % Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes assessed as growth inhibition at 25 uM after 5 days relative to control ChEMBL. 21506600
IC50 (functional) > 7 uM Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falciparum 3D7 by [3H]hypoxanthine uptake ChEMBL. 18215443
ID50 (functional) = 3 uM Antileishmanial activity against Leishmania braziliensis MHOM/BR/00/LTB300 promastigotes assessed as cell death after 2 days by MTT assay ChEMBL. 21506600
ID50 (functional) = 7.1 uM Antitrypanosomal activity against Trypanosoma cruzi Y epimastigotes assessed as cell death after 2 days by MTT assay ChEMBL. 21506600
ID50 (functional) = 16.4 uM Antitrypanosomal activity against Trypanosoma cruzi CL Brener clone epimastigotes assessed as cell death after 2 days by MTT assay ChEMBL. 21506600
ID50 (functional) = 11300 uM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes assessed as growth inhibition after 5 days ChEMBL. 21506600
Inhibition (functional) = 90 % Antimicrobial activity against Mycobacterium tuberculosis H37Rv at 6.25 ug/ml by microplate alamar blue assay ChEMBL. 19058970
MIC (functional) < 0.2 ug ml-1 Antimicrobial activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay ChEMBL. 19058970

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18215443

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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