Detailed information for compound 1359905

Basic information

Technical information
  • TDR Targets ID: 1359905
  • Name: N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihy dro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3- carboxamide
  • MW: 499.579 | Formula: C25H29N3O6S
  • H donors: 1 H acceptors: 4 LogP: 1.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC(=O)N(C1)c1ccc2c(c1)OCCO2)Nc1cccc(c1)S(=O)(=O)N1CCCCCC1
  • InChi: 1S/C25H29N3O6S/c29-24-14-18(17-28(24)20-8-9-22-23(16-20)34-13-12-33-22)25(30)26-19-6-5-7-21(15-19)35(31,32)27-10-3-1-2-4-11-27/h5-9,15-16,18H,1-4,10-14,17H2,(H,26,30)
  • InChiKey: HYMHMBWFSVFNQM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-pyrrolidine-3-carboxamide
  • N-[3-(1-azepanylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-3-pyrrolidinecarboxamide
  • N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-keto-pyrrolidine-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
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
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
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
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.1954 0.4775
Trypanosoma brucei unspecified product 0.0023 0.0841 0.1904
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0841 0.258
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1382 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.1954 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0841 0.5
Echinococcus multilocularis dna polymerase eta 0.0054 0.3172 0.9728
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0841 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.3261 0.3261
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.011 0.0336
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0841 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.1382 0.1382
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1382 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3261 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.3172 0.3172
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3261 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0841 0.1904
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.3172 0.3172
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0841 0.1904
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3261 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0841 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0841 0.0841
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0841 0.258
Schistosoma mansoni DNA polymerase eta 0.0054 0.3172 0.9728
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1382 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0841 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0841 0.1904
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.011 0.0336
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0841 0.1904
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0841 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.0841 0.258
Leishmania major DNA polymerase eta, putative 0.0038 0.1954 0.4775
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0841 0.1904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3261 1
Brugia malayi hypothetical protein 0.002 0.0564 0.0564
Onchocerca volvulus 0.0012 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0841 0.1904
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0841 0.258
Leishmania major DNA polymerase eta, putative 0.0054 0.3172 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0841 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0841 0.1904
Echinococcus granulosus dna polymerase eta 0.0054 0.3172 0.9728
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0841 0.258
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0841 0.1904
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3261 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1382 0.3781
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0841 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0841 0.1904
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3261 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0841 0.0841
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1382 0.2319
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.3172 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0841 0.1904
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0841 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.3261 0.3261
Leishmania major hypothetical protein, conserved 0.003 0.1382 0.2319
Giardia lamblia DINP protein human, muc B family 0.0023 0.0841 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0841 0.258
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0014 0.011 0.0336
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1382 0.2319
Brugia malayi hypothetical protein 0.003 0.1382 0.1382
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0841 0.1904
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3261 1
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.3172 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 0.8913 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) 5.6234 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 22.3872 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) 23.1093 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) 25.9185 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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