Detailed information for compound 519265

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.319 | Formula: C17H15N3O4
  • H donors: 1 H acceptors: 5 LogP: 2.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Cn1c(nc2c1cccc2)C(O)C
  • InChi: 1S/C17H15N3O4/c1-11(21)17-18-14-4-2-3-5-15(14)19(17)10-16(22)12-6-8-13(9-7-12)20(23)24/h2-9,11,21H,10H2,1H3
  • InChiKey: HJCMUYCNEHDUSS-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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) variant SH3 domain-containing protein 0.0046 0.0102 0.0039
Loa Loa (eye worm) hypothetical protein 0.0082 0.0282 0.03
Loa Loa (eye worm) hypothetical protein 0.0082 0.0282 0.03
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0168 0.0725 0.0654
Plasmodium falciparum glutathione reductase 0.0063 0.0186 0.043
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0063 0.0186 0.5
Brugia malayi Cytohesin 3 0.009 0.0326 0.0326
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0543 0.2635 0.372
Loa Loa (eye worm) hypothetical protein 0.023 0.1039 0.1399
Brugia malayi Variant SH3 domain containing protein 0.0046 0.0102 0.0102
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0543 0.2635 0.5786
Schistosoma mansoni inositol 145-trisphosphate receptor 0.1218 0.6078 0.7141
Entamoeba histolytica MIR domain protein 0.0168 0.0725 0.5
Loa Loa (eye worm) hypothetical protein 0.0769 0.3788 0.5394
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0543 0.2635 0.6801
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0907 0.4491 1
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0041 0.0076 0.0076
Echinococcus multilocularis stromal cell derived factor 2 0.0168 0.0725 0.1498
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0082 0.0282 0.044
Schistosoma mansoni guanyl-nucleotide exchange factor 0.009 0.0326 0.017
Echinococcus multilocularis cytohesin 1 0.009 0.0326 0.039
Plasmodium falciparum fructose-bisphosphate aldolase 0.0543 0.2635 1
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0543 0.2635 0.6801
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0543 0.2635 1
Trypanosoma brucei trypanothione reductase 0.0063 0.0186 0.0221
Brugia malayi Thioredoxin reductase 0.0063 0.0186 0.0186
Echinococcus granulosus cytohesin 1 0.009 0.0326 0.039
Plasmodium falciparum thioredoxin reductase 0.0063 0.0186 0.043
Loa Loa (eye worm) MIR domain-containing protein 0.0168 0.0725 0.0944
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0543 0.2635 0.5786
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0543 0.2635 0.5786
Loa Loa (eye worm) glutathione reductase 0.0063 0.0186 0.016
Schistosoma mansoni inositol 145-trisphosphate receptor 0.168 0.8438 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0368 0.0425
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0543 0.2635 0.5786
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0543 0.2635 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0537 0.067
Echinococcus multilocularis 1 phosphatidylinositol 4,5 bisphosphate 0.0098 0.0368 0.0505
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0543 0.2635 0.6801
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0543 0.2635 0.6801
Echinococcus multilocularis ryanodine receptor 44f 0.0769 0.3788 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0543 0.2635 0.372
Loa Loa (eye worm) thioredoxin reductase 0.0063 0.0186 0.016
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.1075 0.535 0.535
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0543 0.2635 0.2968
Loa Loa (eye worm) hypothetical protein 0.139 0.6957 1
Schistosoma mansoni phospholipase C beta 0.0096 0.0355 0.0205
Echinococcus granulosus ryanodine receptor 44f 0.0597 0.2909 0.7561
Onchocerca volvulus 0.0131 0.0537 0.4725
Brugia malayi MIR domain containing protein 0.0168 0.0725 0.0725
Schistosoma mansoni ryanodine receptor related 0.1075 0.535 0.6258
Leishmania major trypanothione reductase 0.0063 0.0186 0.0375
Onchocerca volvulus 0.0168 0.0725 1
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0044 0.0088 0.0088
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0072 0.0234 0.0058
Leishmania major phospholipase c-like protein 0.0044 0.0088 0.0043
Trypanosoma brucei inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0085 0.0301 0.0484
Echinococcus granulosus stromal cell derived factor 2 0.0168 0.0725 0.1498
Echinococcus multilocularis ryanodine receptor 44f 0.0597 0.2909 0.7561
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0543 0.2635 0.2968
Brugia malayi fructose-bisphosphate aldolase 1 0.0543 0.2635 0.2635
Brugia malayi glutathione reductase 0.0063 0.0186 0.0186
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0044 0.0088 0.0018
Echinococcus granulosus ryanodine receptor 44f 0.0769 0.3788 1
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.029 0.1347 0.1407
Brugia malayi fructose-bisphosphate aldolase 2 0.0543 0.2635 0.2635
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0543 0.2635 1
Loa Loa (eye worm) hypothetical protein 0.1218 0.6078 0.8723
Leishmania major fructose-1,6-bisphosphate aldolase 0.0543 0.2635 0.8723
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0543 0.2635 0.6801
Plasmodium vivax thioredoxin reductase, putative 0.0063 0.0186 0.043
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0543 0.2635 0.6801
Toxoplasma gondii thioredoxin reductase 0.0063 0.0186 0.0383
Plasmodium vivax glutathione reductase, putative 0.0063 0.0186 0.043
Loa Loa (eye worm) cytohesin 3 0.009 0.0326 0.0364
Loa Loa (eye worm) Plcb4 protein 0.0096 0.0355 0.0406
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0158 0.0671 0.0588
Trichomonas vaginalis mannosyltransferase 1, putative 0.0168 0.0725 0.5
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0543 0.2635 1
Loa Loa (eye worm) ryanodine receptor 0.029 0.1347 0.1847
Trypanosoma cruzi trypanothione reductase, putative 0.0063 0.0186 0.0221
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0543 0.2635 0.6801
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0543 0.2635 0.6801
Leishmania major hypothetical protein, conserved 0.0616 0.301 1
Echinococcus granulosus 1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4 0.0098 0.0368 0.0505
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0082 0.0282 0.044
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0096 0.0355 0.0355
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0543 0.2635 0.5786
Loa Loa (eye worm) hypothetical protein 0.137 0.6856 0.9853
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0907 0.4491 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0282 0.03
Brugia malayi phospholipase C homolog 0.0072 0.0234 0.0234
Leishmania major inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0082 0.0282 0.0703

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 uM Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells ChEMBL. 18242988
IC50 (binding) = 20 uM Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells ChEMBL. 18242988

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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