Detailed information for compound 1392112

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.22 | Formula: C15H10BrFN2OS
  • H donors: 0 H acceptors: 1 LogP: 4.37 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(=O)/N=c\1/sc2c(n1C)ccc(c2)Br
  • InChi: 1S/C15H10BrFN2OS/c1-19-12-7-4-10(16)8-13(12)21-15(19)18-14(20)9-2-5-11(17)6-3-9/h2-8H,1H3/b18-15+
  • InChiKey: HECJELNMKRHPMI-OBGWFSINSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable reductase 0.013 0.6434 0.892
Trypanosoma brucei trypanothione reductase 0.0057 0.2512 0.2108
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.002 0.0512 0.2038
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.2512 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.6434 0.892
Echinococcus granulosus ribonuclease H1 0.0052 0.2264 0.9012
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0512 0.2261
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.2512 0.5
Brugia malayi RNase H family protein 0.0052 0.2264 0.8912
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.002 0.0512 1
Trichomonas vaginalis ribonuclease H1, putative 0.0052 0.2264 1
Trypanosoma brucei unspecified product 0.0057 0.2503 0.2099
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0512 0.2261
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.002 0.0512 0.0512
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.6434 0.892
Leishmania major ribonuclease H1, putative 0.0052 0.2264 0.8759
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.002 0.0512 0.2038
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.2512 1
Brugia malayi Thioredoxin reductase 0.0057 0.2512 1
Onchocerca volvulus Ribonuclease H1 homolog 0.0052 0.2264 0.5
Trichomonas vaginalis mercuric reductase, putative 0.002 0.0512 0.2261
Giardia lamblia Ribonuclease H 0.0052 0.2264 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.7214 1
Toxoplasma gondii thioredoxin reductase 0.0057 0.2512 1
Plasmodium falciparum glutathione reductase 0.0057 0.2512 1
Trypanosoma brucei ingi protein (ORF1) 0.0057 0.2503 0.2099
Treponema pallidum ribonuclease H (rnhA) 0.0052 0.2264 1
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.2512 1
Trypanosoma brucei RNA helicase, putative 0.0197 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0057 0.2503 0.2099
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.6434 0.892
Schistosoma mansoni phosphoglucomutase 0.0052 0.2264 0.2264
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0.0512 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0052 0.2264 0.8759
Leishmania major trypanothione reductase 0.0057 0.2512 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0057 0.2503 0.2099
Trichomonas vaginalis glutathione reductase, putative 0.002 0.0512 0.2261
Brugia malayi RNase H family protein 0.0052 0.2264 0.8912
Plasmodium vivax glutathione reductase, putative 0.0057 0.2512 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.7214 1
Echinococcus multilocularis ribonuclease H1 0.0052 0.2264 0.9012
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.002 0.0512 0.071
Mycobacterium ulcerans flavoprotein disulfide reductase 0.002 0.0512 1
Schistosoma mansoni phosphoglucomutase 0.0052 0.2264 0.2264
Plasmodium falciparum thioredoxin reductase 0.0057 0.2512 1
Trypanosoma cruzi ribonuclease H1, putative 0.0052 0.2264 0.8759
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.002 0.0512 0.1234
Toxoplasma gondii ribonuclease HI protein 0.0052 0.2264 0.8759
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.6434 0.892
Loa Loa (eye worm) glutathione reductase 0.0057 0.2512 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.2512 1
Treponema pallidum NADH oxidase 0.002 0.0512 0.2261
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.6434 0.892
Trypanosoma brucei ribonuclease H1 0.0052 0.2264 0.1847
Brugia malayi RNase H family protein 0.0052 0.2264 0.8912
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.2512 0.3483
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.7214 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.6434 0.892
Schistosoma mansoni phosphoglucomutase 0.0052 0.2264 0.2264
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.7214 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0052 0.2264 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.002 0.0512 1
Trypanosoma brucei ingi protein (ORF1) 0.0057 0.2503 0.2099
Brugia malayi glutathione reductase 0.0057 0.2512 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (binding) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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