Detailed information for compound 1377518

Basic information

Technical information
  • TDR Targets ID: 1377518
  • Name: [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(2 -methyl-5-morpholin-4-ylsulfonylphenyl)methan one
  • MW: 537.649 | Formula: C24H31N3O7S2
  • H donors: 0 H acceptors: 5 LogP: 1.48 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)c1cc(ccc1C)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C24H31N3O7S2/c1-3-34-20-5-8-21(9-6-20)35(29,30)26-12-10-25(11-13-26)24(28)23-18-22(7-4-19(23)2)36(31,32)27-14-16-33-17-15-27/h4-9,18H,3,10-17H2,1-2H3
  • InChiKey: HNRQWXWTKUYJES-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-morpholinosulfonyl-phenyl)methanone
  • [4-(4-ethoxyphenyl)sulfonyl-1-piperazinyl]-(2-methyl-5-morpholinosulfonylphenyl)methanone
  • [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonyl-phenyl)methanone
  • T5356585

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Toxoplasma gondii ABC1 family protein 0.0043 0.0811 0.9073
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0893 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0811 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.023 0.276
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0257 0.2855
Mycobacterium ulcerans beta-lactamase 0.0043 0.0811 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0229 0.2747
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0561 0.678
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0044 0.0826 0.0823
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0003 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0811 0.9073
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0494 0.5967
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0826 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.2985 0.3871
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.023 0.276
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0561 0.678
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0893 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.2985 0.3871
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0811 0.1048
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0811 0.0808
Trypanosoma cruzi Emopamil binding protein, putative 0.0133 0.3442 0.344
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0044 0.0826 0.0823
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0003 0.0003
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0893 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0811 0.0808
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0229 0.2747
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0561 0.678
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0044 0.0826 0.0823
Loa Loa (eye worm) hypothetical protein 0.0043 0.0811 0.0568
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0044 0.0826 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0811 0.0568
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0893 0.1155
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0143 0.014
Trypanosoma cruzi target of rapamycin kinase 3 0.0035 0.0562 0.0559
Loa Loa (eye worm) beta-lactamase 0.0043 0.0811 0.0568
Brugia malayi beta-lactamase family protein 0.0043 0.0811 0.0811
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0494 0.5967
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0257 0.2855
Trypanosoma brucei Emopamil binding protein, putative 0.0133 0.3442 0.344
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0561 0.678
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0305 0.3666
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0305 0.3666
Treponema pallidum NADH oxidase 0.0016 0.0003 0.5
Trypanosoma brucei trypanothione reductase 0.0046 0.0893 0.089
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0561 0.678
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0811 0.9073
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0044 0.0826 0.0823
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0811 0.1048
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0003 0.5
Plasmodium falciparum glutathione reductase 0.0046 0.0893 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0494 0.5967
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0811 0.1048
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0257 0.2855
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0133 0.3442 0.344
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0811 0.0808
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0044 0.0826 0.0823
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0494 0.5967
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0893 0.0653
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0811 0.1048
Onchocerca volvulus 0.0133 0.3442 1
Brugia malayi Thioredoxin reductase 0.0046 0.0893 0.0893
Leishmania major hypothetical protein, conserved 0.0025 0.0257 0.0254
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0811 0.1048
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0811 0.9818
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0811 0.2086
Trypanosoma cruzi Emopamil binding protein, putative 0.0133 0.3442 0.344
Brugia malayi beta-lactamase family protein 0.0043 0.0811 0.0811
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0811 0.9818
Toxoplasma gondii target of rapamycin (TOR), putative 0.0033 0.0494 0.5514
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0003 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0811 0.0568
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0044 0.0826 0.0823
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0044 0.0826 0.2124
Leishmania major trypanothione reductase 0.0046 0.0893 0.089
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7706 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0811 0.2086
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0636 0.7699
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0811 0.1048
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0811 0.1048
Loa Loa (eye worm) glutathione reductase 0.0046 0.0893 0.0653
Mycobacterium tuberculosis Conserved protein 0.0043 0.0811 0.1048
Loa Loa (eye worm) hypothetical protein 0.0356 1 1
Brugia malayi glutathione reductase 0.0046 0.0893 0.0893
Leishmania major hypothetical protein, conserved 0.0043 0.0811 0.0808
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.2638 0.3421
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.0826 0.0583
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0133 0.3442 0.344
Trypanosoma brucei C-8 sterol isomerase, putative 0.0356 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0811 0.0568
Leishmania major C-8 sterol isomerase-like protein 0.0356 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0494 0.5967
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0372 0.4479
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0257 0.2855
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0562 0.0559
Leishmania major hypothetical protein, conserved 0.0133 0.3442 0.344
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.2985 0.3871
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.0826 0.0826
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.2638 0.3421
Brugia malayi beta-lactamase 0.0043 0.0811 0.0811
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.04 0.4819
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0257 0.0254
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0811 0.9073
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.2638 0.3421
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0826 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0811 0.1048
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0257 0.0254
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0229 0.2747
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0893 0.089
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0133 0.3442 0.344
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.2985 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0811 0.9818
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0811 0.0568
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.2638 0.8405
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0044 0.0826 0.9241
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0826 1
Mycobacterium tuberculosis Probable reductase 0.0106 0.2638 0.3421
Mycobacterium ulcerans lipase LipD 0.0043 0.0811 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0356 1 1
Plasmodium falciparum thioredoxin reductase 0.0046 0.0893 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0811 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.2638 0.3421
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0044 0.0826 0.5
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0018 0.0069 0.0066
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.2638 0.3421
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.023 0.276
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0257 0.0254
Loa Loa (eye worm) hypothetical protein 0.0182 0.4882 0.4747
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.023 0.276
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0305 0.3666
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0811 0.9818
Mycobacterium ulcerans hypothetical protein 0.0043 0.0811 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0811 0.9818
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0044 0.0826 0.9241
Loa Loa (eye worm) hypothetical protein 0.0043 0.0811 0.0568
Trichomonas vaginalis esterase, putative 0.0043 0.0811 0.9818
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0297 0.3573
Brugia malayi hypothetical protein 0.0025 0.0257 0.0257
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0035 0.0562 0.0559
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0297 0.3573
Plasmodium vivax glutathione reductase, putative 0.0046 0.0893 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0494 0.5967
Toxoplasma gondii thioredoxin reductase 0.0046 0.0893 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0494 0.5967
Mycobacterium tuberculosis Conserved protein 0.0043 0.0811 0.1048
Giardia lamblia GTOR 0.0044 0.0826 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0811 0.0811
Loa Loa (eye worm) hypothetical protein 0.0043 0.0811 0.0568

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 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) 3.1623 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) 3.6964 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
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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