Detailed information for compound 1379474

Basic information

Technical information
  • TDR Targets ID: 1379474
  • Name: 4-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-mo rpholin-4-ylsulfonylbenzamide
  • MW: 497.004 | Formula: C23H29ClN2O6S
  • H donors: 1 H acceptors: 3 LogP: 3.23 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(CCNC(=O)c2ccc(c(c2)S(=O)(=O)N2CCOCC2)Cl)ccc1OCC
  • InChi: 1S/C23H29ClN2O6S/c1-3-31-20-8-5-17(15-21(20)32-4-2)9-10-25-23(27)18-6-7-19(24)22(16-18)33(28,29)26-11-13-30-14-12-26/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,25,27)
  • InChiKey: XZORUUSWTFTZLR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-morpholinosulfonyl-benzamide
  • 4-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-morpholinosulfonylbenzamide
  • 4-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-morpholin-4-ylsulfonyl-benzamide
  • T5523265

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
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva hypothetical 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
Brugia malayi exodeoxyribonuclease III family protein 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
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
Plasmodium yoelii putative AP endonuclease-related 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
Cryptosporidium parvum conserved hypothetical protein 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
Neospora caninum hypothetical 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Schistosoma mansoni 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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 atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Treponema pallidum exodeoxyribonuclease (exoA) 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 ko:K10771 AP endonuclease 1, 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
Toxoplasma gondii exonuclease III APE 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0027 0.0044 0.0231
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0027 0.0044 0.0231
Toxoplasma gondii aspartyl protease ASP1 0.0027 0.0044 0.0166
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0027 0.0044 0.0231
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0027 0.0044 0.0231
Echinococcus multilocularis geminin 0.0205 0.1902 0.1902
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0027 0.0044 0.0231
Plasmodium vivax plasmepsin IV, putative 0.0027 0.0044 0.015
Plasmodium falciparum plasmepsin V 0.0303 0.2928 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0027 0.0044 1
Toxoplasma gondii aspartyl protease ASP5 0.0276 0.2647 1
Loa Loa (eye worm) aspartyl protease 6 0.0027 0.0044 1
Plasmodium falciparum plasmepsin X 0.0027 0.0044 0.015
Schistosoma mansoni cathepsin D (A01 family) 0.0027 0.0044 0.0231
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Plasmodium falciparum plasmepsin VIII, putative 0.0027 0.0044 0.015
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1902 1
Plasmodium falciparum plasmepsin VI 0.0027 0.0044 0.015
Brugia malayi hypothetical protein 0.0027 0.0044 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0027 0.0044 0.0231
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0027 0.0044 0.0231
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0027 0.0044 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0027 0.0044 0.0166
Plasmodium falciparum plasmepsin II 0.0027 0.0044 0.015
Onchocerca volvulus 0.0027 0.0044 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0027 0.0044 0.015
Toxoplasma gondii aspartyl protease ASP3 0.0027 0.0044 0.0166
Plasmodium vivax aspartyl protease, putative 0.0027 0.0044 0.015
Plasmodium vivax aspartyl proteinase, putative 0.0027 0.0044 0.015
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0027 0.0044 1
Echinococcus granulosus geminin 0.0205 0.1902 1
Plasmodium vivax aspartyl protease, putative 0.0027 0.0044 0.015
Toxoplasma gondii aspartyl protease 0.0027 0.0044 0.0166
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Plasmodium falciparum plasmepsin I 0.0027 0.0044 0.015
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Schistosoma mansoni memapsin-2 (A01 family) 0.0027 0.0044 0.0231
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1902 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0027 0.0044 0.0044
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0027 0.0044 1
Plasmodium falciparum plasmepsin IV 0.0027 0.0044 0.015
Loa Loa (eye worm) hypothetical protein 0.0027 0.0044 1
Plasmodium falciparum plasmepsin III 0.0027 0.0044 0.015
Brugia malayi Eukaryotic aspartyl protease family protein 0.0027 0.0044 1
Plasmodium falciparum plasmepsin IX 0.0027 0.0044 0.015
Plasmodium vivax plasmepsin V, putative 0.0303 0.2928 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Brugia malayi hypothetical protein 0.0027 0.0044 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0027 0.0044 0.0231
Schistosoma mansoni cathepsin D (A01 family) 0.0027 0.0044 0.0231
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0027 0.0044 0.0166
Loa Loa (eye worm) hypothetical protein 0.0027 0.0044 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Brugia malayi Pepsin A precursor 0.0027 0.0044 1
Plasmodium falciparum plasmepsin VII 0.0027 0.0044 0.015
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0027 0.0044 0.0231
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Brugia malayi aspartic protease BmAsp-2, identical 0.0027 0.0044 1
Plasmodium vivax aspartyl protease, putative 0.0027 0.0044 0.015
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0027 0.0044 0.0231
Loa Loa (eye worm) hypothetical protein 0.0027 0.0044 1
Onchocerca volvulus 0.0027 0.0044 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) 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) 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) 15.003 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 25.929 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) 28.1838 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (binding) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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

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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