Detailed information for compound 917408

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.166 | Formula: C13H14BrFN2
  • H donors: 0 H acceptors: 0 LogP: 2.96 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)Cn1cc(C)ccc1=N.Br
  • InChi: 1S/C13H13FN2.BrH/c1-10-5-6-13(15)16(8-10)9-11-3-2-4-12(14)7-11;/h2-8,15H,9H2,1H3;1H
  • InChiKey: RYMOBVDMNAKRGV-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
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0154 0.0405
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0021 0.0097 0.0042
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0154 0.0098
Plasmodium falciparum thioredoxin reductase 0.0061 0.0789 1
Mycobacterium ulcerans nitroreductase 0.0052 0.0635 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.0789 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0154 0.0815
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0021 0.0097 0.0042
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0021 0.0097 0.0394
Loa Loa (eye worm) glutathione reductase 0.0061 0.0789 0.3036
Mycobacterium ulcerans nitroreductase 0.0052 0.0635 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0097 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Leishmania major trypanothione reductase 0.0061 0.0789 0.0737
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0097 0.0042
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.0097 0.0042
Giardia lamblia Nitroreductase Fd-NR2 0.0052 0.0635 1
Brugia malayi hypoxia-induced factor 1 0.0146 0.2258 0.9141
Entamoeba histolytica nitroreductase family protein 0.0052 0.0635 0.5
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0335 0.1356
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Mycobacterium tuberculosis Probable F420 biosynthesis protein FbiB 0.0052 0.0635 0.7776
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0021 0.0097 0.0716
Brugia malayi Cytochrome P450 family protein 0.0019 0.0056 0.0226
Brugia malayi hypothetical protein 0.0025 0.0154 0.0622
Mycobacterium tuberculosis Conserved protein Acg 0.0052 0.0635 0.7776
Brugia malayi Thioredoxin reductase 0.0061 0.0789 0.3194
Trypanosoma cruzi nitroreductase 0.0595 1 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.247 1
Mycobacterium leprae Probable F420 biosynthesis protein FbiB 0.0052 0.0635 1
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.0789 1
Brugia malayi Cytochrome P450 family protein 0.0019 0.0056 0.0226
Entamoeba histolytica hypothetical protein 0.0052 0.0635 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0.0097 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.0789 0.3036
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.0789 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.0097 0.0042
Giardia lamblia Nitroreductase family protein fused to ferredoxin domain Fd-NR1 0.0052 0.0635 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Treponema pallidum NADH oxidase 0.0021 0.0097 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Brugia malayi hypothetical protein 0.0159 0.247 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0021 0.0097 0.0042
Trypanosoma brucei nitroreductase 0.0595 1 1
Giardia lamblia Nitroreductase family protein 0.0052 0.0635 1
Mycobacterium ulcerans hypothetical protein 0.0052 0.0635 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0097 0.0042
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0154 0.0098
Mycobacterium ulcerans F420-0--gamma-glutamyl ligase 0.0052 0.0635 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0097 0.0042
Echinococcus granulosus single minded 2 0.0035 0.0335 0.3436
Trypanosoma brucei Nitroreductase family, putative 0.0052 0.0635 0.0582
Entamoeba histolytica nitroreductase family protein 0.0052 0.0635 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0021 0.0097 0.0716
Mycobacterium ulcerans oxidoreductase 0.0052 0.0635 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0021 0.0097 0.0042
Trypanosoma cruzi trypanothione reductase, putative 0.0021 0.0097 0.0042
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0154 0.0815
Mycobacterium tuberculosis Putative oxidoreductase 0.0052 0.0635 0.7776
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0154 0.0098
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0097 0.0042
Brugia malayi glutathione reductase 0.0061 0.0789 0.3194
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0021 0.0097 0.0042
Mycobacterium leprae Possible oxidoreductase 0.0052 0.0635 1
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0335 0.3436
Leishmania major hypothetical protein, conserved 0.0025 0.0154 0.0098
Onchocerca volvulus Iodotyrosine dehalogenase 1 homolog 0.0052 0.0635 1
Leishmania major hypothetical protein, conserved 0.0052 0.0635 0.0582
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0097 0.0042
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0154 0.0815
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0021 0.0097 0.0716
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0097 0.5
Toxoplasma gondii thioredoxin reductase 0.0061 0.0789 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0146 0.2258 0.9121
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0021 0.0097 0.0042
Mycobacterium tuberculosis Possible oxidoreductase 0.0052 0.0635 0.7776
Brugia malayi nitroreductase family protein 0.0052 0.0635 0.2571
Mycobacterium tuberculosis Conserved protein 0.0052 0.0635 0.7776
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0097 0.0042
Mycobacterium ulcerans hypothetical protein 0.0052 0.0635 1
Schistosoma mansoni single-minded 0.0047 0.0547 0.6505
Plasmodium vivax glutathione reductase, putative 0.0061 0.0789 1
Entamoeba histolytica nitroreductase family protein 0.0052 0.0635 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.0789 0.0737
Mycobacterium ulcerans putative regulatory protein 0.0035 0.0335 0.4818
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0021 0.0097 0.0042
Mycobacterium ulcerans nitroreductase 0.0052 0.0635 1
Trypanosoma brucei trypanothione reductase 0.0061 0.0789 0.0737
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0547 0.6505
Mycobacterium ulcerans nitroreductase 0.0052 0.0635 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Brugia malayi PAS domain containing protein 0.0047 0.0547 0.2215
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0021 0.0097 0.0042
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0154 0.0815
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0635 1
Plasmodium falciparum glutathione reductase 0.0061 0.0789 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.0789 1
Trypanosoma brucei Nitroreductase family, putative 0.0052 0.0635 0.0582
Brugia malayi hypothetical protein 0.0016 0.0004 0.0015
Trypanosoma cruzi nitroreductase 0.0595 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0635 0.2399

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 34.65 uM Inhibition of human DPP-4 using H-Gly-Pro-para-Nitroanilide as substrate incubated for 20 mins prior to substrate addition measured after 30 mins by spectrophotometry ChEMBL. 24948564

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

Bibliographic References

1 literature reference was collected for this gene.

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