Detailed information for compound 953021

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 264.213 | Formula: C11H9FN4O3
  • H donors: 2 H acceptors: 4 LogP: 1.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1CNC(=O)c1ncc[nH]1)[N+](=O)[O-]
  • InChi: 1S/C11H9FN4O3/c12-9-2-1-8(16(18)19)5-7(9)6-15-11(17)10-13-3-4-14-10/h1-5H,6H2,(H,13,14)(H,15,17)
  • InChiKey: QCHLZLYLPODTID-UHFFFAOYSA-N  


Substructure search Similarity search

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
Plasmodium falciparum glutathione reductase 0.0085 0.2918 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0289 0.0686
Onchocerca volvulus 0.001 0.0074 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0074 0.0177
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.4219 1
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0074 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0074 0.0074
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0029 0.081 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.081 0.1975
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0029 0.081 0.1975
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0029 0.081 0.1975
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0193 0.7051 0.8917
Loa Loa (eye worm) hypothetical protein 0.001 0.0074 0.0177
Leishmania major trypanothione reductase 0.0085 0.2918 1
Loa Loa (eye worm) glutathione reductase 0.0085 0.2918 0.6917
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0074 0.0074
Trichomonas vaginalis mercuric reductase, putative 0.0029 0.081 0.5
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0029 0.081 0.1975
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0074 0.0254
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0029 0.081 0.2756
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.081 0.1975
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0074 0.0254
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0074 0.0074
Plasmodium vivax thioredoxin reductase, putative 0.0085 0.2918 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.0291 0.0689
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0074 0.0074
Toxoplasma gondii thioredoxin reductase 0.0085 0.2918 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0074 0.0177
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0291 0.099
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0291 0.0689
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.081 0.1975
Trypanosoma cruzi trypanothione reductase, putative 0.0085 0.2918 1
Mycobacterium tuberculosis Probable reductase 0.0193 0.7051 0.8917
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0029 0.081 0.1975
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0214 0.7873 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0029 0.081 0.1975
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0291 0.099
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0074 0.0254
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0074 0.0177
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0029 0.081 0.2756
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0074 0.0074
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0074 0.0254
Echinococcus granulosus GPCR family 2 0.0016 0.0289 0.0985
Schistosoma mansoni hypothetical protein 0.0016 0.0289 0.0289
Loa Loa (eye worm) hypothetical protein 0.0034 0.0983 0.233
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0074 0.0254
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0289 0.0985
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0074 0.0177
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0029 0.081 0.1975
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.081 0.1975
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0074 0.0177
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0074 0.0177
Schistosoma mansoni thyroid hormone receptor 0.001 0.0074 0.0074
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0074 0.0254
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0022 0.0513 0.1216
Schistosoma mansoni hypothetical protein 0.0016 0.0289 0.0289
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0074 0.0177
Brugia malayi steroid hormone receptor 0.001 0.0074 0.0177
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.081 0.1975
Echinococcus multilocularis GPCR, family 2 0.0016 0.0289 0.0985
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0074 0.0177
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0289 0.0985
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0193 0.7051 0.8917
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0074 0.0254
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0074 0.0074
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0074 0.0177
Loa Loa (eye worm) hypothetical protein 0.0049 0.158 0.3746
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0029 0.081 0.081
Schistosoma mansoni thyroid hormone receptor 0.001 0.0074 0.0074
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0291 0.0291
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0291 0.099
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0022 0.0513 0.1216
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.081 0.5
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0029 0.081 0.1975
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0289 0.0686
Plasmodium falciparum thioredoxin reductase 0.0029 0.081 0.1975
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.081 0.1975
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0193 0.7051 0.8917
Mycobacterium tuberculosis Probable oxidoreductase 0.0214 0.7873 1
Plasmodium falciparum glutathione reductase 0.0029 0.081 0.1975
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0291 0.0689
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0029 0.081 0.5
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0074 0.0177
Plasmodium vivax glutathione reductase, putative 0.0085 0.2918 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0074 0.0177
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0074 0.0254
Schistosoma mansoni hypothetical protein 0.0016 0.0289 0.0289
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.081 0.1975
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0074 0.0177
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.081 0.1975
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0074 0.0074
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0029 0.081 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0214 0.7873 1
Schistosoma mansoni coup transcription factor 0.001 0.0074 0.0074
Brugia malayi nuclear hormone receptor 0.001 0.0074 0.0177
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0193 0.7051 0.8917
Treponema pallidum NADH oxidase 0.0029 0.081 0.5
Brugia malayi glutathione reductase 0.0085 0.2918 0.6917
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0074 0.0254
Trichomonas vaginalis glutathione reductase, putative 0.0029 0.081 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.4219 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0983 0.233
Loa Loa (eye worm) hypothetical protein 0.001 0.0074 0.0177
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0074 0.0177
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0291 0.099
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0074 0.0254
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.081 0.1975
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.081 0.1975
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0289 0.0985
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0289 0.0985
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.158 0.3746
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0074 0.0177
Brugia malayi ecdysteroid receptor 0.001 0.0074 0.0177
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0074 0.0177
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0074 0.0254
Schistosoma mansoni hypothetical protein 0.0016 0.0289 0.0289
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0291 0.099
Loa Loa (eye worm) hypothetical protein 0.001 0.0074 0.0177
Loa Loa (eye worm) hypothetical protein 0.001 0.0074 0.0177
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0074 0.0177
Echinococcus granulosus FTZ F1 alpha 0.001 0.0074 0.0254
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.158 0.3746
Schistosoma mansoni nuclear hormone receptor 0.001 0.0074 0.0074
Trypanosoma brucei trypanothione reductase 0.0085 0.2918 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0085 0.2918 0.3465
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0074 0.0177
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0074 0.0177
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.081 0.1975
Echinococcus granulosus thioredoxin glutathione reductase 0.0085 0.2937 1
Brugia malayi MH2 domain containing protein 0.0119 0.4219 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0085 0.2937 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0074 0.0254
Loa Loa (eye worm) hypothetical protein 0.0016 0.0289 0.0686
Mycobacterium tuberculosis Probable dehydrogenase 0.0193 0.7051 0.8917
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0029 0.081 0.1975
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0074 0.0074
Giardia lamblia NADH oxidase lateral transfer candidate 0.0029 0.081 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.081 0.5
Toxoplasma gondii NADPH-glutathione reductase 0.0029 0.081 0.1975
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0074 0.0177
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0074 0.0254
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0074 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0074 0.0254
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0074 0.0177
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0214 0.7873 1
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0074 0.0254
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0074 0.0177
Brugia malayi Thioredoxin reductase 0.0085 0.2918 0.6917
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0029 0.081 0.1919
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0074 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0074 0.0177
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0074 0.0254
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.158 0.3746
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0074 0.0177
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0029 0.081 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0085 0.2918 0.6917
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0074 0.0177
Loa Loa (eye worm) hypothetical protein 0.001 0.0074 0.0177
Loa Loa (eye worm) hypothetical protein 0.001 0.0074 0.0177
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0074 0.0074
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0074 0.0177
Brugia malayi nuclear receptor NHR-88 0.001 0.0074 0.0177
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0074 0.0254
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.081 0.1975
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0029 0.081 0.1975
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0029 0.081 0.0684
Trypanosoma cruzi trypanothione reductase, putative 0.0029 0.081 0.1975
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0291 0.099
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0289 0.0686
Plasmodium falciparum thioredoxin reductase 0.0085 0.2918 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0074 0.0177
Schistosoma mansoni hypothetical protein 0.0034 0.0983 0.0983

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5 nM Antimalarial activity against chloroquine-resistant Plasmodium falciparum TM6 ChEMBL. 19284751
IC50 (functional) = 10.1 nM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 ChEMBL. 19284751

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 19284751

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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