Detailed information for compound 1539287

Basic information

Technical information
  • TDR Targets ID: 1539287
  • Name: [2-(azepan-1-yl)-2-oxoethyl] 4-methoxy-3-morp holin-4-ylsulfonylbenzoate
  • MW: 440.511 | Formula: C20H28N2O7S
  • H donors: 0 H acceptors: 4 LogP: 1.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)OCC(=O)N1CCCCCC1
  • InChi: 1S/C20H28N2O7S/c1-27-17-7-6-16(14-18(17)30(25,26)22-10-12-28-13-11-22)20(24)29-15-19(23)21-8-4-2-3-5-9-21/h6-7,14H,2-5,8-13,15H2,1H3
  • InChiKey: QPERQKZEYHJGAG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(azepan-1-yl)-2-oxo-ethyl] 4-methoxy-3-morpholinosulfonyl-benzoate
  • 4-methoxy-3-morpholinosulfonylbenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester
  • 4-methoxy-3-morpholinosulfonyl-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester
  • [2-(azepan-1-yl)-2-oxo-ethyl] 4-methoxy-3-morpholin-4-ylsulfonyl-benzoate
  • T5348844

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0041 0.0814 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0023 0.0286
Echinococcus multilocularis Aminotransferase class III 0.0024 0.0088 0.1083
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Toxoplasma gondii ABC1 family protein 0.0041 0.0814 1
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0814 0.0814
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0088 0.1083
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0024 0.0088 0.0088
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0024 0.0088 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0814 1
Leishmania major hypothetical protein, conserved 0.0041 0.0814 1
Echinococcus granulosus Aminotransferase class III 0.0024 0.0088 0.1083
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0024 0.0088 1
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0024 0.0088 0.0088
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0165 0.5993 1
Giardia lamblia DINP protein human, muc B family 0.0022 0.0023 1
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0024 0.0088 0.0088
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0023 0.0286
Echinococcus granulosus dna polymerase eta 0.0022 0.0023 0.0286
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0041 0.0814 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0165 0.5993 0.5993
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0814 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0814 0.1359
Mycobacterium ulcerans hypothetical protein 0.0165 0.5993 1
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0088 0.1083
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0023 0.0286
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0814 0.0814
Plasmodium falciparum ornithine aminotransferase 0.0024 0.0088 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0814 1
Trypanosoma brucei unspecified product 0.0022 0.0023 0.0286
Loa Loa (eye worm) hypothetical protein 0.0041 0.0814 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0814 1
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0814 0.0814
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0023 0.0286
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Plasmodium vivax ornithine aminotransferase, putative 0.0024 0.0088 0.1083
Loa Loa (eye worm) hypothetical protein 0.0041 0.0814 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0024 0.0088 0.1083
Onchocerca volvulus 0.0041 0.0814 0.5
Brugia malayi beta-lactamase family protein 0.0041 0.0814 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Loa Loa (eye worm) beta-lactamase 0.0041 0.0814 1
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0024 0.0088 0.0147
Mycobacterium ulcerans hypothetical protein 0.0041 0.0814 0.1359
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0814 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0814 0.1359
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0023 0.0286
Echinococcus granulosus ornithine aminotransferase 0.0024 0.0088 0.1083
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0024 0.0088 0.0147
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0814 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0165 0.5993 1
Mycobacterium ulcerans beta-lactamase 0.0041 0.0814 0.1359
Mycobacterium tuberculosis Probable aminotransferase 0.0165 0.5993 0.5993
Onchocerca volvulus 0.0041 0.0814 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0023 0.0286
Echinococcus granulosus dna polymerase kappa 0.0022 0.0023 0.0286
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0023 0.0039
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0023 0.0286
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0023 0.0039
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0814 0.1359
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0023 0.0286
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0024 0.0088 0.0147
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0814 0.1359
Brugia malayi beta-lactamase family protein 0.0041 0.0814 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Leishmania major DNA polymerase eta, putative 0.0022 0.0023 0.0286
Mycobacterium ulcerans L-lysine aminotransferase 0.0024 0.0088 0.0147
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0023 0.0286
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0814 0.123
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0814 0.1359
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0023 0.0286
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Schistosoma mansoni DNA polymerase eta 0.0022 0.0023 0.0286
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0814 0.0814
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0814 0.1359
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0814 0.0814
Mycobacterium ulcerans lipase LipD 0.0041 0.0814 0.1359
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0814 1
Mycobacterium ulcerans acetylornithine aminotransferase 0.0024 0.0088 0.0147
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Onchocerca volvulus 0.0041 0.0814 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0023 0.0286
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0814 1
Trichomonas vaginalis esterase, putative 0.0041 0.0814 0.1359
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0814 0.1359
Mycobacterium leprae Probable lipase LipE 0.0041 0.0814 0.123
Mycobacterium tuberculosis Conserved protein 0.0041 0.0814 0.0814
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0814 0.0814
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0024 0.0088 0.0147
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0814 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0023 0.0023
Brugia malayi beta-lactamase 0.0041 0.0814 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0024 0.0088 0.0088
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0024 0.0088 0.1083
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0165 0.5993 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0814 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0023 0.0039
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0024 0.0088 0.1083
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0023 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0023 0.0286
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0814 0.0814
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0023 0.0286
Mycobacterium tuberculosis Conserved protein 0.0041 0.0814 0.0814
Leishmania major DNA polymerase kappa, putative 0.0022 0.0023 0.0286
Echinococcus multilocularis dna polymerase eta 0.0022 0.0023 0.0286
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0814 1
Mycobacterium tuberculosis Conserved protein 0.0041 0.0814 0.0814
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0814 1
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0023 0.0286
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0023 0.0039
Loa Loa (eye worm) hypothetical protein 0.0022 0.0023 0.0286

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) 22.3872 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

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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