Detailed information for compound 1438905

Basic information

Technical information
  • TDR Targets ID: 1438905
  • Name: 2,3,5,6-tetramethyl-N-[[4-(morpholine-4-carbo nyl)phenyl]methyl]benzenesulfonamide
  • MW: 416.534 | Formula: C22H28N2O4S
  • H donors: 1 H acceptors: 3 LogP: 2.93 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)CNS(=O)(=O)c1c(C)c(C)cc(c1C)C)N1CCOCC1
  • InChi: 1S/C22H28N2O4S/c1-15-13-16(2)18(4)21(17(15)3)29(26,27)23-14-19-5-7-20(8-6-19)22(25)24-9-11-28-12-10-24/h5-8,13,23H,9-12,14H2,1-4H3
  • InChiKey: TUWVAWWDTJUNCI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,3,5,6-tetramethyl-N-[[4-(morpholino-oxomethyl)phenyl]methyl]benzenesulfonamide
  • 2,3,5,6-tetramethyl-N-[4-(morpholine-4-carbonyl)benzyl]benzenesulfonamide
  • 2,3,5,6-tetramethyl-N-[(4-morpholin-4-ylcarbonylphenyl)methyl]benzenesulfonamide
  • AQ-750/42210205
  • T5891115
  • ZINC00630789

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1239 0.6066 0.606
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.053 0.199 0.1976
Trichomonas vaginalis PIKK family atypical protein kinase 0.0627 0.2547 0.6479
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0245 0.0353 0.0336
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0186 0.0017 0.0017
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1924 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0686 0.2888 0.7352
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0587 0.2317 0.7314
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0309 0.0723 0.1807
Trichomonas vaginalis PIKK family atypical protein kinase 0.0627 0.2546 0.6476
Loa Loa (eye worm) hypothetical protein 0.0334 0.0868 0.1619
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.071 0.3023 0.3023
Echinococcus granulosus serine protein kinase ATM 0.0334 0.0868 0.0852
Trichomonas vaginalis PIKK family atypical protein kinase 0.0579 0.2274 0.578
Loa Loa (eye worm) hypothetical protein 0.0212 0.0164 0.0306
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.1924 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0686 0.2888 0.7352
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0334 0.0868 0.0852
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0734 0.3161 0.315
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0579 0.2274 0.578
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0521 0.194 0.4925
Trypanosoma cruzi target of rapamycin kinase 3 0.0686 0.2889 0.2889
Trichomonas vaginalis conserved hypothetical protein 0.0209 0.0145 0.0327
Trichomonas vaginalis conserved hypothetical protein 0.0371 0.1076 0.271
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0734 0.3161 0.315
Trichomonas vaginalis PIKK family atypical protein kinase 0.0489 0.1755 0.445
Trichomonas vaginalis PIKK family atypical protein kinase 0.0627 0.2546 0.6476
Trichomonas vaginalis PIKK family atypical protein kinase 0.0734 0.3161 0.8051
Trichomonas vaginalis PIKK family atypical protein kinase 0.0627 0.2546 0.6476
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0186 0.0017 0.0032
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1239 0.6066 0.606
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0309 0.0723 0.2245
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0309 0.0723 0.1807
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0734 0.3161 0.315
Trichomonas vaginalis PIKK family atypical protein kinase 0.0674 0.2819 0.7175
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0334 0.0868 0.0868
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0309 0.0723 0.1807
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0686 0.2889 0.7355
Trichomonas vaginalis PIKK family atypical protein kinase 0.0686 0.2888 0.7352
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0209 0.0145 0.0145
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0309 0.0723 0.0707
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0734 0.3161 1
Echinococcus multilocularis serine protein kinase ATM 0.0334 0.0868 0.0852
Trichomonas vaginalis PIKK family atypical protein kinase 0.0334 0.0868 0.2178
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0686 0.2889 0.7355
Trichomonas vaginalis PIKK family atypical protein kinase 0.0734 0.3161 0.8051
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0418 0.1349 0.341
Brugia malayi FAT domain containing protein 0.0245 0.0353 0.0336
Toxoplasma gondii FATC domain-containing protein 0.0334 0.0868 0.3036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0441 0.1482 0.3751
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0309 0.0723 0.1807
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0734 0.3161 0.3161
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0734 0.3161 0.315
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0334 0.0868 0.0852
Trichomonas vaginalis PIKK family atypical protein kinase 0.0686 0.2888 0.7352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0429 0.1413 0.3574
Trichomonas vaginalis PIKK family atypical protein kinase 0.0478 0.169 0.4283
Trichomonas vaginalis PIKK family atypical protein kinase 0.0639 0.2616 0.6655
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0498 0.1805 0.1791
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0734 0.3161 0.8051
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.1924 1 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0621 0.2516 0.7948
Trichomonas vaginalis PIKK family atypical protein kinase 0.0674 0.2819 0.7175
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0334 0.0868 0.0852
Loa Loa (eye worm) hypothetical protein 0.0245 0.0353 0.0658
Trichomonas vaginalis PIKK family atypical protein kinase 0.0674 0.2819 0.7175
Trichomonas vaginalis PIKK family atypical protein kinase 0.0579 0.2274 0.578
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.1924 1 1
Schistosoma mansoni hypothetical protein 0.0245 0.0353 0.0336
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0309 0.0723 0.0707
Loa Loa (eye worm) phosphatidylinositol 3 0.0734 0.3161 0.5897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0209 0.0145 0.0327
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0221 0.0214 0.0505
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0498 0.1805 0.1791
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.071 0.3023 0.9559
Trichomonas vaginalis PIKK family atypical protein kinase 0.0627 0.2547 0.6479
Trichomonas vaginalis PIKK family atypical protein kinase 0.0639 0.2616 0.6655
Toxoplasma gondii target of rapamycin (TOR), putative 0.0674 0.2819 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0309 0.0723 0.0723
Schistosoma mansoni fkbp-rapamycin associated protein 0.0334 0.0868 0.0852
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0521 0.194 0.4925
Entamoeba histolytica protein kinase rad3, putative 0.0334 0.0868 0.2706
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0584 0.23 0.726
Loa Loa (eye worm) phosphatidylinositol 3 0.0866 0.3922 0.7317
Giardia lamblia GTOR 0.0734 0.3161 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.071 0.3023 0.3011
Trichomonas vaginalis PIKK family atypical protein kinase 0.0674 0.2819 0.7175
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.071 0.3023 0.3023
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.071 0.3023 0.7696
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0375 0.1099 0.3442
Trichomonas vaginalis PIKK family atypical protein kinase 0.0734 0.3161 0.8051
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0186 0.0017 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0674 0.2819 0.7175
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0734 0.3161 0.8051
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0186 0.0017 0.0017
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0734 0.3161 0.8051
Trichomonas vaginalis PIKK family atypical protein kinase 0.0429 0.1413 0.3574
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.071 0.3023 0.7696
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.071 0.3023 0.7696
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0734 0.3161 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0371 0.1076 0.3778
Trichomonas vaginalis PIKK family atypical protein kinase 0.0579 0.2274 0.578
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0334 0.0868 0.0852
Loa Loa (eye worm) hypothetical protein 0.0371 0.1076 0.2007
Trichomonas vaginalis PIKK family atypical protein kinase 0.0579 0.2274 0.578
Loa Loa (eye worm) phosphatidylinositol 3 0.1117 0.5361 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0866 0.3922 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0866 0.3922 1
Trichomonas vaginalis conserved hypothetical protein 0.0245 0.0353 0.0859
Loa Loa (eye worm) hypothetical protein 0.0287 0.0595 0.1109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0429 0.1413 0.3574
Trichomonas vaginalis PIKK family atypical protein kinase 0.0627 0.2547 0.6479
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0498 0.1805 0.1791
Entamoeba histolytica hypothetical protein 0.0587 0.2317 0.7314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0686 0.2888 0.7352
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0734 0.3161 0.8051
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0334 0.0868 0.0868
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.1239 0.6066 0.606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0674 0.2819 0.7175
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0245 0.0353 0.0336
Entamoeba histolytica hypothetical protein 0.0334 0.0868 0.2706
Loa Loa (eye worm) hypothetical protein 0.0287 0.0595 0.1109
Loa Loa (eye worm) hypothetical protein 0.0498 0.1805 0.3367
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0334 0.0868 0.2178
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0398 0.1235 0.3085
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0734 0.3161 0.3161
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0186 0.0017 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0621 0.2516 0.6399
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0866 0.3922 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0334 0.0868 0.0852
Leishmania major phosphatidylinositol 3-kinase, putative 0.0579 0.2274 0.578
Trichomonas vaginalis PIKK family atypical protein kinase 0.0627 0.2547 0.6479
Trichomonas vaginalis PIKK family atypical protein kinase 0.0334 0.0868 0.2178
Trichomonas vaginalis PIKK family atypical protein kinase 0.0674 0.2819 0.7175
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0309 0.0723 0.2245
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1924 1 1
Loa Loa (eye worm) hypothetical protein 0.0209 0.0145 0.027

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.9728 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.