Detailed information for compound 1446279

Basic information

Technical information
  • TDR Targets ID: 1446279
  • Name: 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1- yl]-N-(1-phenylethyl)acetamide
  • MW: 415.549 | Formula: C22H29N3O3S
  • H donors: 1 H acceptors: 3 LogP: 2.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(c1ccccc1)C)CN1CCN(CC1)S(=O)(=O)c1cc(C)ccc1C
  • InChi: 1S/C22H29N3O3S/c1-17-9-10-18(2)21(15-17)29(27,28)25-13-11-24(12-14-25)16-22(26)23-19(3)20-7-5-4-6-8-20/h4-10,15,19H,11-14,16H2,1-3H3,(H,23,26)
  • InChiKey: AEHFWPASJDVQSK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(2,5-dimethylphenyl)sulfonyl-1-piperazinyl]-N-(1-phenylethyl)acetamide
  • 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)ethanamide
  • T5414982

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
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
Neospora caninum hypothetical protein 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Plasmodium yoelii putative AP endonuclease-related 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic 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
Entamoeba histolytica exodeoxyribonuclease III, 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major apurinic/apyrimidinic endonuclease-redox 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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 falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Trypanosoma brucei gambiense 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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 vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii exonuclease III APE 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0037 0.0973 0.0973
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0021 0.0021
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0175 1 1
Trichomonas vaginalis threonyl-tRNA synthetase, putative 0.0155 0.8641 1
Plasmodium vivax threonine--tRNA ligase, putative 0.0155 0.8641 1
Mycobacterium leprae Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase) (ThrRS) (Threonine-tRNA ligase) 0.0155 0.8641 1
Toxoplasma gondii prolyl-tRNA synthetase (ProRS) 0.0037 0.0973 0.1126
Entamoeba histolytica glycyl-tRNA synthetase, putative 0.0037 0.0973 0.1126
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2147 0.2801
Toxoplasma gondii threonyl-tRNA synthetase family protein 0.0155 0.8641 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0021 0.0021
Plasmodium vivax glycine--tRNA ligase, putative 0.0037 0.0973 0.1126
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0021 0.0025
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2147 0.2147
Mycobacterium ulcerans threonyl-tRNA synthetase 0.0155 0.8641 1
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0037 0.0973 0.1269
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0037 0.0973 0.0954
Mycobacterium ulcerans glycyl-tRNA synthetase 0.0037 0.0973 0.1126
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0037 0.0973 0.1269
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2147 0.2147
Echinococcus granulosus Threonyl tRNA synthetase C 0.0175 1 1
Entamoeba histolytica threonyl-tRNA synthetase, putative 0.0155 0.8641 1
Chlamydia trachomatis proline--tRNA ligase 0.0037 0.0973 0.0973
Echinococcus multilocularis glutamyl tRNA synthetase cytoplasmic 0.0037 0.0973 0.0973
Echinococcus multilocularis glycyl tRNA synthetase 0.0037 0.0973 0.0973
Loa Loa (eye worm) threonyl-tRNA synthetase 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0973 0.0973
Toxoplasma gondii glycyl-tRNA synthetase 0.0037 0.0973 0.1126
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0021 0.0025
Wolbachia endosymbiont of Brugia malayi threonyl-tRNA synthetase 0.0155 0.8641 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0021 0.0025
Echinococcus granulosus glycyl tRNA synthetase 0.0037 0.0973 0.0973
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2147 0.2147
Giardia lamblia Threonyl-tRNA synthetase 0.0155 0.8641 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2147 0.2801
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0037 0.0973 0.0973
Treponema pallidum prolyl-tRNA synthetase 0.0037 0.0973 0.1126
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0037 0.0973 0.0973
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2147 0.2131
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2147 0.2801
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0021 0.0021
Trichomonas vaginalis prolyl-tRNA synthetase, putative 0.0037 0.0973 0.1126
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0037 0.0973 0.0973
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0021 0.0025
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0021 0.0025
Mycobacterium tuberculosis Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase)(ThrRS) (threonine-tRNA ligase) 0.0155 0.8641 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0021 0.0021
Trypanosoma brucei threonyl-tRNA synthetase, putative 0.0175 1 1
Schistosoma mansoni ap endonuclease 0.0023 0.0021 0.0028
Plasmodium falciparum threonine--tRNA ligase 0.0155 0.8641 1
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0037 0.0973 0.0973
Plasmodium falciparum proline--tRNA ligase 0.0037 0.0973 0.1126
Loa Loa (eye worm) glycyl-tRNA synthetase 0.0037 0.0973 0.0973
Trypanosoma brucei bifunctional aminoacyl-tRNA synthetase, putative 0.0037 0.0973 0.0973
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0021 0.0025
Echinococcus granulosus glutamyl tRNA synthetase cytoplasmic 0.0037 0.0973 0.0973
Loa Loa (eye worm) hypothetical protein 0.0037 0.0973 0.0973
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0021 0.0025
Brugia malayi Bifunctional aminoacyl-tRNA synthetase 0.0037 0.0973 0.0954
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2147 0.2147
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0021 0.0025
Schistosoma mansoni glycyl-tRNA synthetase 0.0037 0.0973 0.1269
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0021 0.0021
Plasmodium vivax proline--tRNA ligase, putative 0.0037 0.0973 0.1126
Entamoeba histolytica prolyl-tRNA synthetase, putative 0.0037 0.0973 0.1126
Brugia malayi probable proline-trna synthetase - fission yeast, putative 0.0037 0.0973 0.0954
Treponema pallidum threonyl-tRNA synthetase 0.0155 0.8641 1
Schistosoma mansoni ap endonuclease 0.0023 0.0021 0.0028
Trypanosoma brucei glycyl-tRNA synthetase, putative 0.0037 0.0973 0.0973
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0175 1 1
Mycobacterium ulcerans prolyl-tRNA synthetase 0.0037 0.0973 0.1126
Echinococcus multilocularis Threonyl tRNA synthetase, C 0.0175 1 1
Wolbachia endosymbiont of Brugia malayi prolyl-tRNA synthetase 0.0037 0.0973 0.1126
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2147 0.2147
Toxoplasma gondii exonuclease III APE 0.0023 0.0021 0.0025
Schistosoma mansoni threonyl-tRNA synthetase 0.014 0.7668 1
Giardia lamblia Glycyl-tRNA synthetase 0.0037 0.0973 0.1104
Chlamydia trachomatis threonine--tRNA ligase 0.0175 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0021 0.0021
Brugia malayi glycyl-tRNA synthetase 0.0037 0.0973 0.0954
Giardia lamblia Prolyl-tRNA synthetase 0.0037 0.0973 0.1104
Leishmania major threonyl-tRNA synthetase, putative 0.0175 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0024 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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) 13.1154 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

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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