Detailed information for compound 1374681

Basic information

Technical information
  • TDR Targets ID: 1374681
  • Name: ethyl 1-[2-[(3,4-difluorophenyl)sulfonylamino ]benzoyl]piperidine-4-carboxylate
  • MW: 452.472 | Formula: C21H22F2N2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(c(c1)F)F
  • InChi: 1S/C21H22F2N2O5S/c1-2-30-21(27)14-9-11-25(12-10-14)20(26)16-5-3-4-6-19(16)24-31(28,29)15-7-8-17(22)18(23)13-15/h3-8,13-14,24H,2,9-12H2,1H3
  • InChiKey: WFSAINXDHIUMMM-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[[2-[(3,4-difluorophenyl)sulfonylamino]phenyl]-oxomethyl]-4-piperidinecarboxylic acid ethyl ester
  • 1-[2-[(3,4-difluorophenyl)sulfonylamino]benzoyl]isonipecotic acid ethyl ester
  • ethyl 1-[2-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbonylpiperidine-4-carboxylate
  • MLS000339579
  • SMR000241996
  • T0519-4738

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens adrenoceptor beta 2, surface Starlite/ChEMBL No references
Homo sapiens RecQ helicase-like Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ATP-dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase recQ-related Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium hominis DEAD/DEAH box helicase Get druggable targets OG5_126644 All targets in OG5_126644
Giardia lamblia Sgs1 DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase-related Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi Bloom's syndrome protein homolog Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum ko:K03654 ATP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ADP-dependent DNA helicase RecQ Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium knowlesi ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) RecQ helicase Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania donovani ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum Bloom syndrome protein homolog, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq5 Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium parvum RecQ bloom helicase (RNA helicase+hrdc) Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium knowlesi ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq1 Get druggable targets OG5_126644 All targets in OG5_126644
Treponema pallidum ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania mexicana ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania infantum ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei gambiense ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni blooms syndrome DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Giardia lamblia U5 small nuclear ribonucleoprotein 200 kDa helicase, putative RecQ helicase-like 649 aa 521 aa 19.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni blooms syndrome DNA helicase 0.0012 0.0146 0.0146
Schistosoma mansoni DNA helicase recq1 0.0024 0.3847 0.3847
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.3847 0.5
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.3847 0.5
Entamoeba histolytica recQ family DNA helicase 0.0012 0.0146 0.0146
Loa Loa (eye worm) RecQ helicase 0.0024 0.3847 1
Treponema pallidum ATP-dependent DNA helicase 0.0012 0.0146 0.5
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0024 0.3847 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0012 0.0146 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0024 0.3847 0.5
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0024 0.3847 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.3847 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0146 0.0381
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.3847 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.3847 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0024 0.3847 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0146 0.00000000841
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.3847 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Giardia lamblia Sgs1 DNA helicase, putative 0.0024 0.3847 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0024 0.3847 1
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.3847 0.5
Schistosoma mansoni DNA helicase recq5 0.0024 0.3847 0.3847
Entamoeba histolytica hypothetical protein 0.0043 1 1
Schistosoma mansoni hypothetical protein 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Entamoeba histolytica recQ family helicase, putative 0.0024 0.3847 0.3847

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 uM PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 19.9526 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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