Detailed information for compound 1417234

Basic information

Technical information
  • TDR Targets ID: 1417234
  • Name: N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)su lfonylpiperazin-1-yl]propanamide
  • MW: 444.547 | Formula: C22H28N4O4S
  • H donors: 2 H acceptors: 4 LogP: 1.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)NC(=O)C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)C
  • InChi: 1S/C22H28N4O4S/c1-16-4-10-21(11-5-16)31(29,30)26-14-12-25(13-15-26)17(2)22(28)24-20-8-6-19(7-9-20)23-18(3)27/h4-11,17H,12-15H2,1-3H3,(H,23,27)(H,24,28)
  • InChiKey: ZHWVDZHTLVURQF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]propanamide
  • N-[4-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoylamino]phenyl]acetamide
  • MLS000775046
  • SMR000364493
  • T5328257

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
Trichomonas vaginalis ap endonuclease, 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative 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
Schistosoma mansoni ap endonuclease 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
Toxoplasma gondii exonuclease III APE 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
Neospora caninum hypothetical protein 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
Theileria parva hypothetical protein 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Loa Loa (eye worm) exodeoxyribonuclease III family 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
Entamoeba histolytica exodeoxyribonuclease III, 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Trichomonas vaginalis ap endonuclease, putative 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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 brucei apurinic/apyrimidinic endonuclease, putative 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Trypanosoma cruzi 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
Plasmodium yoelii putative AP endonuclease-related 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 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
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
Leishmania infantum 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
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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0082 0.2505 0.2505
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0064 0.1771 0.3732
Echinococcus granulosus GPCR family 2 0.0082 0.2505 0.5277
Brugia malayi Calcitonin receptor-like protein seb-1 0.0258 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0176 0.6531 0.6531
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0082 0.2505 0.5277
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0134 0.4746 0.4746
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0064 0.1771 0.3732
Schistosoma mansoni tar DNA-binding protein 0.0134 0.4746 0.7267
Brugia malayi RNA binding protein 0.0134 0.4746 0.4746
Schistosoma mansoni tar DNA-binding protein 0.0134 0.4746 0.7267
Echinococcus multilocularis GPCR, family 2 0.0082 0.2505 0.5277
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0064 0.1771 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0082 0.2505 0.5277
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.4746 0.4746
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0064 0.1771 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0064 0.1771 0.3732
Echinococcus multilocularis isocitrate dehydrogenase 0.0064 0.1771 0.3732
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0064 0.1771 1
Schistosoma mansoni hypothetical protein 0.0176 0.6531 1
Toxoplasma gondii isocitrate dehydrogenase 0.0064 0.1771 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0064 0.1771 0.3732
Loa Loa (eye worm) hypothetical protein 0.0082 0.2505 0.2505
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0258 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0082 0.2505 0.5277
Brugia malayi Latrophilin receptor protein 2 0.0082 0.2505 0.2505
Schistosoma mansoni hypothetical protein 0.0082 0.2505 0.3835
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.4746 0.4746
Brugia malayi TAR-binding protein 0.0134 0.4746 0.4746
Echinococcus granulosus tar DNA binding protein 0.0134 0.4746 1
Loa Loa (eye worm) hypothetical protein 0.0258 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0064 0.1771 1
Brugia malayi isocitrate dehydrogenase 0.0064 0.1771 0.1771
Loa Loa (eye worm) isocitrate dehydrogenase 0.0064 0.1771 0.1771
Brugia malayi Isocitrate dehydrogenase 0.0064 0.1771 0.1771
Loa Loa (eye worm) TAR-binding protein 0.0134 0.4746 0.4746
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0064 0.1771 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0064 0.1771 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.4746 0.7267
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0064 0.1771 0.2712
Toxoplasma gondii isocitrate dehydrogenase 0.0064 0.1771 1
Schistosoma mansoni hypothetical protein 0.0082 0.2505 0.3835
Schistosoma mansoni hypothetical protein 0.0082 0.2505 0.3835
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0082 0.2505 0.5277
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0064 0.1771 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.4746 0.7267
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0082 0.2505 0.2505
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0064 0.1771 0.3732
Echinococcus multilocularis tar DNA binding protein 0.0134 0.4746 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.6531 0.6531
Schistosoma mansoni tar DNA-binding protein 0.0134 0.4746 0.7267
Schistosoma mansoni hypothetical protein 0.0082 0.2505 0.3835
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0064 0.1771 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0008 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3162 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 37.6858 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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