Detailed information for compound 1404492

Basic information

Technical information
  • TDR Targets ID: 1404492
  • Name: ethyl 1-[4-[(4-fluoro-2-methylphenyl)sulfonyl amino]benzoyl]piperidine-4-carboxylate
  • MW: 448.508 | Formula: C22H25FN2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1C)F
  • InChi: 1S/C22H25FN2O5S/c1-3-30-22(27)17-10-12-25(13-11-17)21(26)16-4-7-19(8-5-16)24-31(28,29)20-9-6-18(23)14-15(20)2/h4-9,14,17,24H,3,10-13H2,1-2H3
  • InChiKey: OUYMJUAMWSWGDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 1-[4-[(4-fluoro-2-methyl-phenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
  • 1-[[4-[(4-fluoro-2-methylphenyl)sulfonylamino]phenyl]-oxomethyl]-4-piperidinecarboxylic acid ethyl ester
  • 1-[4-[(4-fluoro-2-methyl-phenyl)sulfonylamino]benzoyl]isonipecotic acid ethyl ester
  • ethyl 1-[4-[(4-fluoro-2-methyl-phenyl)sulfonylamino]phenyl]carbonylpiperidine-4-carboxylate
  • MLS000760458
  • SMR000369732
  • T5225261

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
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
Brugia malayi Bromodomain containing protein 0.0046 0.0841 0.0803
Loa Loa (eye worm) hypothetical protein 0.0085 0.2124 0.2124
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0022 0.0041 0.0041
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0217 0.0217
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.017 0.0385
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0747 0.0747
Brugia malayi Bromodomain containing protein 0.0091 0.2293 0.2261
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0308 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1688 0.1688
Entamoeba histolytica hypothetical protein 0.003 0.0308 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0217 0.0217
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0022 0.0041 0.0041
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.0308 0.0308
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0041 0.0041
Brugia malayi PHD-finger family protein 0.003 0.0311 0.0271
Giardia lamblia GTOR 0.0022 0.0041 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0125 0.3407 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0125 0.3407 1
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0024 0.0024
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1688 0.1688
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0142 0.0142
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0125 0.3407 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0844 0.0844
Loa Loa (eye worm) hypothetical protein 0.0049 0.0937 0.0937
Echinococcus multilocularis zinc finger protein 0.0024 0.01 0.01
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0747 0.0747
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.0308 0.0794
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0022 0.0041 0.0041
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0022 0.0041 0.0041
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0042 0.0004
Echinococcus granulosus serine protein kinase ATM 0.003 0.0308 0.0308
Schistosoma mansoni bromodomain containing protein 0.0076 0.1829 0.1829
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0125 0.3407 1
Schistosoma mansoni zinc finger protein 0.0024 0.01 0.01
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0125 0.3407 0.5
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0042 0.0004
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.0308 0.0794
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.0308 0.0268
Toxoplasma gondii FATC domain-containing protein 0.003 0.0308 0.0794
Loa Loa (eye worm) hypothetical protein 0.0052 0.1013 0.1013
Schistosoma mansoni hypothetical protein 0.0025 0.0142 0.0142
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0041 0.0041
Echinococcus granulosus zinc finger protein 0.0024 0.01 0.01
Echinococcus multilocularis serine protein kinase ATM 0.003 0.0308 0.0308
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0125 0.3407 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0022 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0026 0.017 0.017
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0022 0.0041 0.0041
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0217 0.0217

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) 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
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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