Detailed information for compound 624108

Basic information

Technical information
  • TDR Targets ID: 624108
  • Name: ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-met hoxyquinolin-4-yl]piperidine-3-carboxylate
  • MW: 482.592 | Formula: C26H30N2O5S
  • H donors: 0 H acceptors: 4 LogP: 4.52 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCCN(C1)c1c2cc(OC)ccc2ncc1S(=O)(=O)c1ccc(c(c1)C)C
  • InChi: 1S/C26H30N2O5S/c1-5-33-26(29)19-7-6-12-28(16-19)25-22-14-20(32-4)9-11-23(22)27-15-24(25)34(30,31)21-10-8-17(2)18(3)13-21/h8-11,13-15,19H,5-7,12,16H2,1-4H3
  • InChiKey: CJAUPBMMZFUOFS-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxy-4-quinolyl]piperidine-3-carboxylate
  • 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxy-4-quinolyl]-3-piperidinecarboxylic acid ethyl ester
  • 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxy-4-quinolyl]nipecotic acid ethyl ester
  • ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxy-quinolin-4-yl]piperidine-3-carboxylate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0993 0.1146
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0864 0.1362
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0864 0.0985
Brugia malayi MH2 domain containing protein 0.0017 0.0077 0.0121
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0864 0.0985
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0025 0.0321 0.0196
Trichomonas vaginalis importin beta-1, putative 0.0023 0.026 0.0135
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0025 0.0321 0.0196
Mycobacterium ulcerans oxidoreductase 0.0025 0.0321 0.0196
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0376 1 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0025 0.0321 0.0196
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0025 0.0321 0.0196
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0025 0.0321 0.0196
Schistosoma mansoni chromobox protein 0.0077 0.1753 0.2097
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0221 0.5738 0.7082
Echinococcus granulosus geminin 0.0165 0.4177 0.5128
Brugia malayi Heterochromatin protein 1 0.0077 0.1753 0.2764
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0864 0.0985
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0376 1 1
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0906 0.0789
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0025 0.0321 0.0506
Schistosoma mansoni hypothetical protein 0.005 0.0993 0.1146
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0025 0.0321 0.0306
Brugia malayi follicle stimulating hormone receptor 0.0228 0.5928 0.9343
Echinococcus granulosus GPCR family 2 0.005 0.0993 0.1146
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0864 0.0985
Echinococcus multilocularis geminin 0.0165 0.4177 0.5128
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0864 0.0985
Brugia malayi chromobox protein homolog 3 0.0043 0.0815 0.1285
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0201 0.0156
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0201 0.2453
Brugia malayi Pre-SET motif family protein 0.0032 0.0496 0.0782
Trichomonas vaginalis chromobox protein, putative 0.0077 0.1753 0.1647
Brugia malayi hypothetical protein 0.004 0.0721 0.1136
Brugia malayi Importin beta-1 subunit 0.0029 0.041 0.0646
Loa Loa (eye worm) hypothetical protein 0.0107 0.2587 0.3141
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0025 0.0321 0.6464
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0029 0.0427 1
Echinococcus granulosus chromobox protein 1 0.0077 0.1753 0.2097
Plasmodium falciparum importin beta, putative 0.0029 0.041 0.0286
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0029 0.0427 0.0304
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0201 0.0075
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0025 0.0321 0.0196
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0025 0.0321 0.6464
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0864 0.0985
Schistosoma mansoni hypothetical protein 0.004 0.0721 0.0806
Brugia malayi MH2 domain containing protein 0.0243 0.6344 1
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0025 0.0321 0.0196
Mycobacterium ulcerans short chain dehydrogenase 0.0029 0.0427 0.0304
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0306 0.8071 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0025 0.0321 0.0196
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.041 0.0286
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0029 0.0427 0.0304
Schistosoma mansoni ap endonuclease 0.0018 0.0127 0.0064
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0864 0.0985
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0025 0.0321 0.0306
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0376 1 1
Brugia malayi Smad1 0.0017 0.0077 0.0121
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0376 1 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0376 1 1
Echinococcus multilocularis GPCR, family 2 0.005 0.0993 0.1146
Trichomonas vaginalis hypothetical protein 0.0376 1 1
Schistosoma mansoni chromobox protein 0.0077 0.1753 0.2097
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0496 0.0525
Schistosoma mansoni hypothetical protein 0.0165 0.4177 0.5128
Schistosoma mansoni hypothetical protein 0.0107 0.2587 0.3141
Loa Loa (eye worm) oxidoreductase 0.0025 0.0321 0.0306
Loa Loa (eye worm) hypothetical protein 0.0034 0.0557 0.06
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0906 0.0934
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0025 0.0321 0.6464
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0029 0.0427 0.0304
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0864 0.0985
Schistosoma mansoni ran 0.0021 0.0201 0.0156
Onchocerca volvulus 0.0034 0.0557 0.0376
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0993 0.1146
Echinococcus multilocularis chromobox protein 1 0.0077 0.1753 0.2097
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0376 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0228 0.5928 0.7319
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0025 0.0321 0.0196
Echinococcus multilocularis snurportin 1 0.0306 0.8071 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0157 0.3962 0.4859
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0025 0.0321 0.0196
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0127 0.0064
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0993 0.1564
Entamoeba histolytica hypothetical protein 0.004 0.0721 1
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0496 0.0525
Brugia malayi Pre-SET motif family protein 0.0221 0.5738 0.9045
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.026 0.443
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0025 0.0321 0.6464
Leishmania major oxidoreductase-like protein 0.0029 0.0427 1
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Leishmania major GTP-binding protein, putative 0.0021 0.0201 0.2453
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0201 0.2453
Trichomonas vaginalis ran, putative 0.0021 0.0201 0.0075
Plasmodium vivax SET domain protein, putative 0.0032 0.0496 0.0373
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0201 0.0317
Schistosoma mansoni hypothetical protein 0.0165 0.4177 0.5128
Loa Loa (eye worm) hypothetical protein 0.005 0.0993 0.1146
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase) 0.0025 0.0321 0.0196
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0025 0.0321 0.0196
Echinococcus multilocularis chromobox protein 1 0.0077 0.1753 0.2097
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0496 0.0525
Loa Loa (eye worm) hypothetical protein 0.0025 0.0321 0.0306
Trichomonas vaginalis set domain proteins, putative 0.0252 0.6584 0.654
Mycobacterium ulcerans 20-beta-hydroxysteroid dehydrogenase FabG3 0.0025 0.0321 0.0196
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.0025 0.0321 0.0196
Schistosoma mansoni ran 0.0021 0.0201 0.0156
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0721 0.0806
Trypanosoma brucei oxidoreductase-like protein 0.0029 0.0427 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0025 0.0321 0.0306
Entamoeba histolytica hypothetical protein 0.004 0.0721 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.3962 0.4859
Mycobacterium tuberculosis Possible oxidoreductase 0.0025 0.0321 0.0196
Brugia malayi MH1 domain containing protein 0.0017 0.0077 0.0121
Schistosoma mansoni hypothetical protein 0.005 0.0993 0.1146
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0721 0.0806
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0025 0.0321 0.0196
Onchocerca volvulus 0.0029 0.0427 0.0169
Mycobacterium tuberculosis Possible oxidoreductase 0.0025 0.0321 0.0196
Trichomonas vaginalis chromobox protein, putative 0.0077 0.1753 0.1647
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0025 0.0321 0.0196
Schistosoma mansoni importin beta-1 0.0029 0.041 0.0417
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Echinococcus granulosus snurportin 1 0.0306 0.8071 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.041 0.0417
Leishmania major importin beta-1 subunit, putative 0.0023 0.026 0.443
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0201 0.2453
Leishmania major pteridine reductase 1 0.0029 0.0427 1
Brugia malayi Latrophilin receptor protein 2 0.005 0.0993 0.1564
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0025 0.0321 0.3268
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0127 0.0064
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.026 0.0135
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0025 0.0321 0.0196
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0815 0.0697
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.026 0.0135
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0201 0.0156
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0127 0.0064
Mycobacterium tuberculosis Probable oxidoreductase 0.0029 0.0427 0.0304
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0025 0.0321 0.0196
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0906 0.0789
Loa Loa (eye worm) hypothetical protein 0.0032 0.0496 0.0525
Schistosoma mansoni hypothetical protein 0.0306 0.8071 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0496 0.0525
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0025 0.0321 0.6464
Entamoeba histolytica hypothetical protein 0.004 0.0721 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0201 1
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0464 0.0484
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0496 0.0525
Onchocerca volvulus 0.0252 0.6584 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0157 0.3962 0.6244
Brugia malayi MH1 domain containing protein 0.0017 0.0077 0.0121
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.041 0.9423
Brugia malayi latrophilin 2 splice variant baaae 0.0107 0.2587 0.4078
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0127 0.0201
Brugia malayi Calcitonin receptor-like protein seb-1 0.0157 0.3962 0.6244
Schistosoma mansoni dihydropteridine reductase 0.0025 0.0321 0.0306
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0201 0.0156
Echinococcus granulosus importin subunit beta 1 0.0029 0.041 0.0417
Schistosoma mansoni hypothetical protein 0.005 0.0993 0.1146
Plasmodium vivax importin-beta 2, putative 0.0029 0.041 0.0286
Loa Loa (eye worm) transcription factor SMAD2 0.0243 0.6344 0.784
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Loa Loa (eye worm) hypothetical protein 0.0043 0.0815 0.0924
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0025 0.0321 0.0306
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0993 0.1146
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0025 0.0321 0.0196
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0815 0.0788
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0201 0.0075
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0025 0.0321 0.0196
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0029 0.0427 0.0304
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0025 0.0321 0.0196
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0025 0.0321 0.0196
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0044 0.0846 0.0962
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.1753 0.2097
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0025 0.0321 0.6464
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0025 0.0321 0.0506
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0496 0.0525
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0025 0.0321 0.0306
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0496 0.0373
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) 0.0025 0.0321 0.0196
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0721 0.0806
Echinococcus multilocularis importin subunit beta 1 0.0029 0.041 0.0417
Mycobacterium ulcerans short chain dehydrogenase 0.0025 0.0321 0.0196
Echinococcus granulosus chromobox protein 1 0.0077 0.1753 0.2097
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0815 0.0697
Entamoeba histolytica Ran family GTPase 0.0021 0.0201 0.124
Schistosoma mansoni ap endonuclease 0.0018 0.0127 0.0064
Onchocerca volvulus 0.0044 0.0846 0.0837
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0993 0.1146
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0201 0.0075
Schistosoma mansoni hypothetical protein 0.005 0.0993 0.1146
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0025 0.0321 0.0196
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.041 0.9423
Trypanosoma brucei pteridine reductase 1 0.0025 0.0321 0.6464
Brugia malayi RNA, U transporter 1 0.0081 0.187 0.2947
Entamoeba histolytica hypothetical protein 0.004 0.0721 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0993 0.1146
Entamoeba histolytica hypothetical protein 0.0023 0.026 0.224
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0025 0.0321 0.0196
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0466 0.0343
Brugia malayi MH2 domain containing protein 0.0017 0.0077 0.0121
Plasmodium falciparum enoyl-acyl carrier reductase 0.0376 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0243 0.6344 0.784
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0466 0.0343
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0127 0.5

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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