Detailed information for compound 1319391

Basic information

Technical information
  • TDR Targets ID: 1319391
  • Name: 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-me thylpiperazine
  • MW: 298.401 | Formula: C14H22N2O3S
  • H donors: 0 H acceptors: 2 LogP: 1.58 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C)c(cc1C)S(=O)(=O)N1CCN(CC1)C
  • InChi: 1S/C14H22N2O3S/c1-11-10-14(12(2)9-13(11)19-4)20(17,18)16-7-5-15(3)6-8-16/h9-10H,5-8H2,1-4H3
  • InChiKey: CKUBMIHMUNSUCT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-methoxy-2,5-dimethyl-phenyl)sulfonyl-4-methyl-piperazine
  • Oprea1_219089
  • T5580303
  • Oprea1_593449
  • SDCCGMLS-0024570.P002
  • 1-(4-Methoxy-2,5-dimethyl-benzenesulfonyl)-4-methyl-piperazine
  • BAS 02912493
  • 1-[(4-methoxy-2,5-dimethylphenyl)sulfonyl]-4-methylpiperazine
  • MLS000066817
  • SMR000070967

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
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
Babesia bovis thiodoxin reductase, putative 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
Echinococcus multilocularis thioredoxin glutathione reductase 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 cruzi trypanothione 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
Leishmania major trypanothione 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
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin 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
Leishmania infantum trypanothione 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trypanosoma congolense trypanothione 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
Plasmodium knowlesi 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
Plasmodium falciparum 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
Theileria parva thioredoxin 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
Plasmodium yoelii 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
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione 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
Leishmania braziliensis trypanothione 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
Trypanosoma brucei 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
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
Plasmodium berghei thioredoxin reductase, putative 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 glutathione reductase, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0161 0.5347 1
Echinococcus granulosus acetylcholinesterase 0.0161 0.5347 0.7552
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.3072 0.3072
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0648 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.1369 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0648 0.0648
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0648 0.0648
Mycobacterium tuberculosis Conserved protein 0.0043 0.0648 0.0648
Loa Loa (eye worm) hypothetical protein 0.0161 0.5347 1
Schistosoma mansoni hypothetical protein 0.0205 0.708 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.1369 1
Plasmodium falciparum thioredoxin reductase 0.0046 0.0736 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0648 0.1212
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0648 0.0916
Onchocerca volvulus 0.0043 0.0648 1
Brugia malayi glutathione reductase 0.0046 0.0736 0.1377
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.3072 0.3072
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0648 0.0648
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.3072 0.3072
Loa Loa (eye worm) acetylcholinesterase 1 0.0161 0.5347 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.1369 0.1933
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.3536 0.3536
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.1369 1
Echinococcus multilocularis acetylcholinesterase 0.0161 0.5347 0.7552
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.1369 0.1933
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.1369 1
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.1369 0.1933
Trypanosoma brucei trypanothione reductase 0.0046 0.0736 0.122
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0761 0.1074
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0648 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.0736 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0648 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0648 0.1212
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0161 0.5347 0.7552
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.1369 0.256
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0648 0.0648
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0648 0.0916
Mycobacterium ulcerans beta-lactamase 0.0043 0.0648 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0648 0.0916
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0648 0.0648
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.1369 1
Echinococcus granulosus acetylcholinesterase 0.0161 0.5347 0.7552
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.3536 0.3536
Echinococcus multilocularis acetylcholinesterase 0.0161 0.5347 0.7552
Mycobacterium tuberculosis Conserved protein 0.0043 0.0648 0.0648
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.3072 0.3072
Echinococcus multilocularis carboxylesterase 5A 0.0161 0.5347 0.7552
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0104 0.3072 0.8393
Mycobacterium tuberculosis Probable reductase 0.0104 0.3072 0.3072
Brugia malayi Thioredoxin reductase 0.0046 0.0736 0.1377
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0648 0.4736
Onchocerca volvulus 0.0043 0.0648 1
Brugia malayi Carboxylesterase family protein 0.0161 0.5347 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1369 1
Trichomonas vaginalis esterase, putative 0.0043 0.0648 0.4736
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0736 0.1377
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0736 0.0736
Echinococcus granulosus carboxylesterase 5A 0.0161 0.5347 0.7552
Toxoplasma gondii thioredoxin reductase 0.0046 0.0736 0.122
Echinococcus granulosus geminin 0.0205 0.708 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0648 0.1212
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.1369 0.1933
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.1369 1
Brugia malayi MAP kinase sur-1 0.0062 0.1369 0.256
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0648 0.0648
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0761 0.1074
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.3536 0.3536
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1369 1
Plasmodium falciparum glutathione reductase 0.0046 0.0736 0.5
Echinococcus multilocularis geminin 0.0205 0.708 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0648 0.1212
Loa Loa (eye worm) beta-lactamase 0.0043 0.0648 0.1212
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0648 0.0648
Loa Loa (eye worm) hypothetical protein 0.0043 0.0648 0.1212
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.3536 1
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.1369 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1369 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0648 0.1212
Leishmania major trypanothione reductase 0.0046 0.0736 0.122
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0648 0.4736
Loa Loa (eye worm) glutathione reductase 0.0046 0.0736 0.1377
Brugia malayi beta-lactamase family protein 0.0043 0.0648 0.1212
Brugia malayi Carboxylesterase family protein 0.0161 0.5347 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1369 1
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0736 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0736 0.122
Onchocerca volvulus 0.0043 0.0648 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0648 0.4736
Brugia malayi beta-lactamase family protein 0.0043 0.0648 0.1212
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.1369 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.3072 0.3072
Loa Loa (eye worm) hypothetical protein 0.0043 0.0648 0.1212
Brugia malayi beta-lactamase 0.0043 0.0648 0.1212
Loa Loa (eye worm) hypothetical protein 0.0043 0.0648 0.1212
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0648 0.0648
Trypanosoma brucei protein kinase, putative 0.0062 0.1369 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0648 0.0916
Mycobacterium ulcerans hypothetical protein 0.0043 0.0648 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0648 0.4736
Loa Loa (eye worm) carboxylesterase 0.0161 0.5347 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.1369 1
Schistosoma mansoni hypothetical protein 0.0205 0.708 1
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.1369 0.1933
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0648 0.4736

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 5.6234 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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