Detailed information for compound 1524581

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.152 | Formula: C14H10BrN3O2
  • H donors: 2 H acceptors: 2 LogP: 2.26 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)C1C2=C(COC2=O)Nc2c1cn[nH]2
  • InChi: 1S/C14H10BrN3O2/c15-8-3-1-2-7(4-8)11-9-5-16-18-13(9)17-10-6-20-14(19)12(10)11/h1-5,11H,6H2,(H2,16,17,18)
  • InChiKey: UZZNSNYIBMWDCR-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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0026 0.0475 0.0475
Mycobacterium tuberculosis Probable oxidoreductase 0.0087 0.3047 0.2803
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0026 0.0475 0.0141
Echinococcus multilocularis apoptosis inducing factor 1 mitochondrial 0.0023 0.0339 0.0339
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0087 0.3047 0.2803
Schistosoma mansoni coup transcription factor 0.0026 0.0475 0.0475
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0026 0.0475 0.0475
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0026 0.0475 0.0475
Loa Loa (eye worm) hypothetical protein 0.0026 0.0475 0.0475
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0087 0.3047 0.2803
Schistosoma mansoni RAR-like nuclear receptor 0.0026 0.0475 0.0475
Schistosoma mansoni sulfide quinone reductase 0.0023 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0026 0.0475 0.0475
Schistosoma mansoni retinoic acid receptor RXR 0.0026 0.0475 0.0475
Loa Loa (eye worm) thioredoxin reductase 0.0252 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0026 0.0475 0.0141
Schistosoma mansoni hypothetical protein 0.0038 0.0947 0.0947
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0087 0.3047 0.2803
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0026 0.0475 0.0475
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0026 0.0475 0.0475
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0087 0.3047 0.2803
Brugia malayi Thioredoxin reductase 0.0252 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0087 0.3047 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0087 0.3047 0.2803
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0087 0.3047 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0026 0.0475 0.0141
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0947 0.0947
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0087 0.3047 0.3047
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0026 0.0475 0.0141
Schistosoma mansoni disulfide oxidoreductase 0.0023 0.0339 0.0339
Echinococcus granulosus NADPH:adrenodoxin oxidoreductase 0.0023 0.0339 0.0339
Treponema pallidum NADH oxidase 0.0087 0.3047 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0475 0.0475
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0026 0.0475 0.0141
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0026 0.0475 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0087 0.3047 0.2803
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0087 0.3047 1
Brugia malayi steroid hormone receptor 0.0026 0.0475 0.0141
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0947 0.0947
Echinococcus multilocularis sulfide:quinone oxidoreductase 0.0023 0.0339 0.0339
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0087 0.3047 0.2803
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0087 0.3047 0.2803
Echinococcus granulosus apoptosis inducing factor 1 mitochondrial 0.0023 0.0339 0.0339
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0087 0.3047 0.2803
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0947 0.0947
Schistosoma mansoni glutamate synthase 0.0023 0.0339 0.0339
Echinococcus granulosus ecdysone induced protein 78C 0.0026 0.0475 0.0475
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0026 0.0475 0.0475
Echinococcus multilocularis pyridine nucleotide disulfide oxidoreductase 0.0023 0.0339 0.0339
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0252 1 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0087 0.3047 0.2803
Plasmodium falciparum glutathione reductase 0.0087 0.3047 0.2803
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0026 0.0475 0.0475
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0026 0.0475 0.0141
Trichomonas vaginalis mercuric reductase, putative 0.0087 0.3047 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0087 0.3047 0.2803
Echinococcus multilocularis FTZ F1 alpha 0.0026 0.0475 0.0475
Plasmodium vivax thioredoxin reductase, putative 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0339 0.0339
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0023 0.0339 0.0339
Loa Loa (eye worm) glutathione reductase 0.0252 1 1
Schistosoma mansoni glutamate synthase 0.0023 0.0339 0.0339
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0026 0.0475 0.0475
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0026 0.0475 0.0475
Toxoplasma gondii thioredoxin reductase 0.0252 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0026 0.0475 0.0475
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0087 0.3047 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0026 0.0475 0.0141
Echinococcus granulosus sulfide:quinone oxidoreductase 0.0023 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0026 0.0475 0.0475
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0087 0.3047 0.2803
Brugia malayi hypothetical protein 0.0038 0.0947 0.063
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0026 0.0475 0.0141
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0087 0.3047 0.2803
Loa Loa (eye worm) hypothetical protein 0.0026 0.0475 0.0475
Entamoeba histolytica hypothetical protein 0.0038 0.0947 1
Onchocerca volvulus Bile acid receptor homolog 0.0026 0.0475 1
Schistosoma mansoni glutamate synthase 0.0023 0.0339 0.0339
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0026 0.0475 0.0141
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0026 0.0475 0.0141
Toxoplasma gondii NADPH-glutathione reductase 0.0087 0.3047 0.2803
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0026 0.0475 0.0141
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0087 0.3047 0.3047
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0087 0.3047 0.2803
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0026 0.0475 0.0475
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0026 0.0475 0.0475
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0087 0.3047 0.2803
Schistosoma mansoni steroid hormone receptor ad4bp 0.0026 0.0475 0.0475
Echinococcus granulosus pyridine nucleotide disulfide oxidoreductase 0.0023 0.0339 0.0339
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0087 0.3047 0.2803
Schistosoma mansoni thyroid hormone receptor 0.0026 0.0475 0.0475
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0026 0.0475 0.0475
Schistosoma mansoni sulfide quinone reductase 0.0023 0.0339 0.0339
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0064 0.2069 0.179
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0026 0.0475 0.0475
Plasmodium vivax glutathione reductase, putative 0.0252 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0087 0.3047 0.2803
Loa Loa (eye worm) hypothetical protein 0.0026 0.0475 0.0475
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0087 0.3047 0.2803
Echinococcus multilocularis thyroid hormone receptor alpha 0.0026 0.0475 0.0475
Trypanosoma cruzi trypanothione reductase, putative 0.0087 0.3047 0.2803
Brugia malayi nuclear hormone receptor 0.0026 0.0475 0.0141
Echinococcus multilocularis thioredoxin glutathione reductase 0.0252 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0026 0.0475 0.0475
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0026 0.0475 0.0475
Leishmania major trypanothione reductase 0.0252 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0026 0.0475 0.0141
Loa Loa (eye worm) steroid hormone receptor 0.0026 0.0475 0.0475
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0023 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0026 0.0475 0.0475
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.0475 0.0141
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0026 0.0475 0.0475
Plasmodium falciparum thioredoxin reductase 0.0087 0.3047 0.2803
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0026 0.0475 0.0475
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0087 0.3047 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0026 0.0475 0.0475
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0023 0.0339 0.0339
Brugia malayi Steroid receptor seven-up type 2 0.0026 0.0475 0.0141
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0026 0.0475 0.0475
Echinococcus granulosus thioredoxin glutathione reductase 0.0252 1 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0064 0.2069 0.179
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0087 0.3047 0.2803
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0087 0.3047 1
Plasmodium falciparum glutathione reductase 0.0252 1 1
Schistosoma mansoni nuclear hormone receptor 0.0026 0.0475 0.0475
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0087 0.3047 0.2803
Echinococcus granulosus glutamate synthase 0.0023 0.0339 0.0339
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0087 0.3047 0.2803
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0023 0.0339 0.0339
Entamoeba histolytica hypothetical protein 0.0038 0.0947 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0087 0.3047 1
Plasmodium falciparum thioredoxin reductase 0.0252 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0087 0.3047 0.2803
Entamoeba histolytica hypothetical protein 0.0038 0.0947 1
Schistosoma mansoni hypothetical protein 0.0023 0.0339 0.0339
Schistosoma mansoni thyroid hormone receptor 0.0026 0.0475 0.0475
Giardia lamblia NADH oxidase lateral transfer candidate 0.0087 0.3047 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0026 0.0475 0.0475
Entamoeba histolytica hypothetical protein 0.0038 0.0947 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0026 0.0475 0.0475
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0026 0.0475 0.0141
Onchocerca volvulus Protein ultraspiracle homolog 0.0026 0.0475 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0026 0.0475 0.0475
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0026 0.0475 0.0475
Trichomonas vaginalis glutathione reductase, putative 0.0087 0.3047 1
Echinococcus multilocularis NADPH:adrenodoxin oxidoreductase 0.0023 0.0339 0.0339
Onchocerca volvulus 0.0026 0.0475 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0077 0.2609 0.2609
Echinococcus granulosus FTZ F1 alpha 0.0026 0.0475 0.0475
Echinococcus multilocularis glutamate synthase 0.0023 0.0339 0.0339
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0026 0.0475 0.0475
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0087 0.3047 0.3047
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0023 0.0339 0.0339
Echinococcus granulosus nuclear factor of activated T cells 5 0.0077 0.2609 0.2609
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0087 0.3047 0.2803
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0026 0.0475 0.0475
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0026 0.0475 0.0475
Loa Loa (eye worm) programmed cell death 8 0.0023 0.0339 0.0339
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0026 0.0475 0.0141
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0087 0.3047 0.2803
Brugia malayi nuclear receptor NHR-88 0.0026 0.0475 0.0141
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0087 0.3047 0.2803
Loa Loa (eye worm) hypothetical protein 0.0026 0.0475 0.0475
Trypanosoma brucei trypanothione reductase 0.0252 1 1
Brugia malayi ecdysteroid receptor 0.0026 0.0475 0.0141
Trypanosoma cruzi trypanothione reductase, putative 0.0252 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.075 uM Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 21615090
GI50 (functional) = 0.1 uM Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 21615090

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

No literature references available for this target.

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