Detailed information for compound 1371628

Basic information

Technical information
  • TDR Targets ID: 1371628
  • Name: SMR000372504
  • MW: 461.919 | Formula: C21H20ClN3O5S
  • H donors: 1 H acceptors: 5 LogP: 3.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(ccc1Cl)S(=O)(=O)N(C)C)COC(=O)c1cc(C)nc2c1cccc2
  • InChi: 1S/C21H20ClN3O5S/c1-13-10-16(15-6-4-5-7-18(15)23-13)21(27)30-12-20(26)24-19-11-14(8-9-17(19)22)31(28,29)25(2)3/h4-11H,12H2,1-3H3,(H,24,26)
  • InChiKey: RFJVQBHDEWRYHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • T5291925
  • MLS001002870

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei thioredoxin reductase, putative 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
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase 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
Toxoplasma gondii thioredoxin reductase 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 knowlesi thioredoxin reductase, putative 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 mexicana trypanothione 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
Trypanosoma brucei trypanothione 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
Trypanosoma brucei gambiense trypanothione reductase, putative 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
Brugia malayi glutathione 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
Cryptosporidium hominis thioredoxin reductase 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 multilocularis thioredoxin glutathione 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
Loa Loa (eye worm) glutathione 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
Trypanosoma cruzi trypanothione reductase, putative 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
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione 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
Theileria parva thioredoxin 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
Brugia malayi Thioredoxin reductase 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
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin 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
Plasmodium berghei glutathione reductase, putative 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
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii thioredoxin reductase 0.0046 0.0312 0.7913
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0019 0.221
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0024 0.0024
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0001 0.0001
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0087 0.0087
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0087 0.0291
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0087 0.0291
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0038 0.0038
Plasmodium falciparum glutathione reductase 0.0046 0.0312 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0016 0.0087 0.2803
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0312 0.0312
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0024 0.0024
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 0.221
Mycobacterium tuberculosis Probable reductase 0.0104 0.0752 0.8958
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0312 0.1038
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0752 0.8958
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0016 0.0087 0.2218
Plasmodium falciparum thioredoxin reductase 0.0046 0.0312 1
Schistosoma mansoni protein kinase 0.1335 1 1
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0087 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0839 1
Schistosoma mansoni cpg binding protein 0.0032 0.0206 0.0206
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0016 0.0087 0.2803
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0752 0.8958
Schistosoma mansoni cpg binding protein 0.0032 0.0206 0.0206
Toxoplasma gondii NADPH-glutathione reductase 0.0016 0.0087 0.2218
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0087 1
Plasmodium falciparum glutathione reductase 0.0016 0.0087 0.2803
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0087 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0087 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0004 0 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0844 0.6311 0.6311
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0004 0 0.5
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.0004 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 0.221
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0056 0.0056
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0752 0.8958
Brugia malayi CXXC zinc finger family protein 0.003 0.0193 0.0193
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0839 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0404 0.3004 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0445 0.0445
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0016 0.0087 0.2803
Schistosoma mansoni cpg binding protein 0.003 0.0193 0.0193
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0839 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0087 0.2803
Brugia malayi Thioredoxin reductase 0.0046 0.0312 0.0312
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0087 0.0291
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0752 0.8958
Trypanosoma brucei trypanothione reductase 0.0046 0.0312 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1335 1 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0016 0.0087 0.1042
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0312 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0087 0.0087
Plasmodium falciparum thioredoxin reductase 0.0016 0.0087 0.2803
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 0.221
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0016 0.0087 0.2803
Echinococcus multilocularis cpg binding protein 0.0032 0.0206 0.0206
Plasmodium vivax glutathione reductase, putative 0.0046 0.0312 1
Loa Loa (eye worm) hypothetical protein 0.1333 0.9985 1
Brugia malayi Probable ATP-dependent helicase DHX35 0.0169 0.1238 0.1238
Schistosoma mansoni hypothetical protein 0.0426 0.3168 0.3168
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 0.221
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 0.221
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 0.221
Treponema pallidum NADH oxidase 0.0016 0.0087 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1335 1 1
Schistosoma mansoni protein kinase 0.1335 1 1
Echinococcus multilocularis dnaJ subfamily B 0.0426 0.3168 0.3168
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0087 0.0087
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0404 0.3004 0.3008
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0056 0.0056
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0016 0.0087 0.2803
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0087 1
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0004 0 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0038 0.0038
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0104 0.0752 0.8958
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0169 0.1238 0.124
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 0.221
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0316 0.0316
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0087 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0087 0.0291
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 0.221
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0752 0.8958
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0087 0.0291
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0087 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0016 0.0087 0.2803
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 0.221
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0312 0.3716
Entamoeba histolytica disulphide oxidoreductase, putative 0.0004 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 0.221
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0024 0.0024
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0404 0.3004 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 0.221
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0038 0.0038
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0402 0.2989 0.2993
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0004 0 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0016 0.0087 0.2803
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 0.221
Echinococcus granulosus cpg binding protein 0.0032 0.0206 0.0206
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0087 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0016 0.0087 0.2803
Trichomonas vaginalis helicase, putative 0.0007 0.0019 0.221
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0087 0.0087
Brugia malayi glutathione reductase 0.0046 0.0312 0.0312
Onchocerca volvulus 0.003 0.0193 1
Echinococcus granulosus dnaJ subfamily B 0.0426 0.3168 0.3168
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0024 0.0024
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0024 0.0024
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0839 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0087 0.0291
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 0.221
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0087 0.0291
Loa Loa (eye worm) glutathione reductase 0.0046 0.0312 0.0312
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0087 0.2803
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0019 0.221
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0087 0.0291
Entamoeba histolytica thioredoxin reductase, putative 0.0004 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0016 0.0087 0.0291
Leishmania major trypanothione reductase 0.0046 0.0312 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0087 0.2803
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0394 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 0.221
Loa Loa (eye worm) DEAH box polypeptide 35 0.0169 0.1238 0.124
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 0.221
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0193 0.0193
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0087 0.2803
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0087 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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