Detailed information for compound 1361047

Basic information

Technical information
  • TDR Targets ID: 1361047
  • Name: 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]- 2-(2-methoxyphenoxy)ethanone
  • MW: 424.898 | Formula: C19H21ClN2O5S
  • H donors: 0 H acceptors: 3 LogP: 2.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1OCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
  • InChi: 1S/C19H21ClN2O5S/c1-26-17-4-2-3-5-18(17)27-14-19(23)21-10-12-22(13-11-21)28(24,25)16-8-6-15(20)7-9-16/h2-9H,10-14H2,1H3
  • InChiKey: ACROIKWQTOUGLQ-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]-2-(2-methoxyphenoxy)ethanone
  • T5392851
  • ZINC03609782

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0269 0.3066
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0039 0.0039
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0116 0.0116
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0298 0.0298
Trypanosoma brucei Emopamil binding protein, putative 0.0133 0.3458 0.3458
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0116 0.0116
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1178 0.2951
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.027 0.3078
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0039 0.0039
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0116 0.0983
Brugia malayi hypothetical protein 0.0016 0.0035 0.0035
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0608 0.6922
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1324 0.1324
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0039 0.0097
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.054 0.6145
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0948 0.0948
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.054 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.027 0.3078
Trypanosoma cruzi Emopamil binding protein, putative 0.0133 0.3458 0.3458
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0116 0.0116
Toxoplasma gondii thioredoxin reductase 0.0047 0.0948 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0347 0.3945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0269 0.3066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1178 0.2951
Schistosoma mansoni hypothetical protein 0.0019 0.0116 0.029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0347 0.3945
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.273 0.8837
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0339 0.3855
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0133 0.3458 0.3458
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0415 0.4722
Onchocerca volvulus 0.0133 0.3458 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.054 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0608 0.6922
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0045 0.0879 0.0879
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0039 0.0039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.027 0.3078
Schistosoma mansoni hypothetical protein 0.0041 0.0765 0.1915
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0045 0.0879 0.0879
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0039 0.0039
Toxoplasma gondii target of rapamycin (TOR), putative 0.0033 0.054 0.5514
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1178 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0039 0.0039
Schistosoma mansoni hypothetical protein 0.0019 0.0116 0.029
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0039 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0045 0.0879 0.2201
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0016 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0025 0.0298 0.0298
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0036 0.0609 0.0609
Treponema pallidum NADH oxidase 0.0016 0.0039 0.5
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0045 0.0879 0.0879
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0765 0.0765
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0133 0.3458 0.3458
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0016 0.0039 0.0039
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0948 0.8043
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.027 0.3078
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1324 0.1324
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0298 0.2855
Brugia malayi MH2 domain containing protein 0.0144 0.3789 0.3789
Brugia malayi hypothetical protein 0.0025 0.0298 0.0298
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0298 0.2855
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.3084 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0039 0.0039
Plasmodium falciparum thioredoxin reductase 0.0047 0.0948 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0298 0.2855
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0039 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0608 0.6922
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1178 1
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0039 0.044
Leishmania major trypanothione reductase 0.0047 0.0948 0.0948
Plasmodium falciparum glutathione reductase 0.0047 0.0948 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0045 0.0879 0.0879
Brugia malayi glutathione reductase 0.0047 0.0948 0.0948
Loa Loa (eye worm) hypothetical protein 0.0041 0.0765 0.0765
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0016 0.0039 0.0039
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0039 0.044
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0443 0.5047
Leishmania major hypothetical protein, conserved 0.0025 0.0298 0.0298
Trypanosoma cruzi target of rapamycin kinase 3 0.0036 0.0609 0.0609
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0045 0.0879 0.7457
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.3084 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0039 0.5
Loa Loa (eye worm) glutathione reductase 0.0047 0.0948 0.0948
Trypanosoma brucei trypanothione reductase 0.0047 0.0948 0.0948
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.273 0.8837
Loa Loa (eye worm) phosphatidylinositol 3 0.0045 0.0879 0.0879
Trypanosoma brucei C-8 sterol isomerase, putative 0.0356 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0039 0.5
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0045 0.0879 0.0879
Brugia malayi Thioredoxin reductase 0.0047 0.0948 0.0948
Mycobacterium tuberculosis Probable reductase 0.0108 0.273 0.8837
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0039 0.0328
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.273 0.8837
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.0879 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1178 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3789 0.3789
Schistosoma mansoni hypothetical protein 0.0019 0.0116 0.029
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0039 0.0039
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0039 0.0039
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0039 0.0039
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0045 0.0879 0.0879
Echinococcus granulosus GPCR family 2 0.0019 0.0116 0.0983
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.0879 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0045 0.0879 0.7457
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0045 0.0879 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0016 0.0039 0.0039
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0116 0.0983
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0036 0.0609 0.0609
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0045 0.0879 0.0879
Echinococcus multilocularis GPCR, family 2 0.0019 0.0116 0.0983
Loa Loa (eye worm) hypothetical protein 0.0019 0.0116 0.0116
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0298 0.0298
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1178 0.2951
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0182 0.0182
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0608 0.6922
Loa Loa (eye worm) hypothetical protein 0.006 0.1324 0.1324
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0269 0.3066
Plasmodium vivax glutathione reductase, putative 0.0047 0.0948 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0685 0.78
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0339 0.3855
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.054 0.6145
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0948 0.8043
Loa Loa (eye worm) hypothetical protein 0.0182 0.4894 0.4894
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1178 0.1178
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0045 0.0879 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0298 0.2855
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.054 0.6145
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1178 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.0879 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0039 0.0039
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0948 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1178 0.1178
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.273 0.8837
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.054 0.6145
Loa Loa (eye worm) hypothetical protein 0.0356 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0356 1 1
Giardia lamblia GTOR 0.0045 0.0879 1
Leishmania major C-8 sterol isomerase-like protein 0.0356 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3789 0.3789
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0039 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0116 0.0983
Leishmania major hypothetical protein, conserved 0.0133 0.3458 0.3458
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0298 0.0298
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0116 0.0983
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0016 0.0039 0.0039
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0133 0.3458 0.3458
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.273 0.8837
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0039 0.0328
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0039 0.0039
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0948 0.0948
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0347 0.3945
Schistosoma mansoni hypothetical protein 0.0019 0.0116 0.029
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0019 0.0106 0.0106
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.3084 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0039 0.0039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.054 0.6145
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0039 0.0039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0608 0.6922
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0948 0.2985
Trypanosoma cruzi Emopamil binding protein, putative 0.0133 0.3458 0.3458
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1324 0.1324
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0039 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.3084 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) 10.4179 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
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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