Detailed information for compound 1467574

Basic information

Technical information
  • TDR Targets ID: 1467574
  • Name: 2-morpholin-4-yl-N-(6-nitro-1,3-benzothiazol- 2-yl)acetamide
  • MW: 322.34 | Formula: C13H14N4O4S
  • H donors: 1 H acceptors: 4 LogP: 1.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2c(s1)cc(cc2)[N+](=O)[O-])CN1CCOCC1
  • InChi: 1S/C13H14N4O4S/c18-12(8-16-3-5-21-6-4-16)15-13-14-10-2-1-9(17(19)20)7-11(10)22-13/h1-2,7H,3-6,8H2,(H,14,15,18)
  • InChiKey: UHIUSKATQDRPGM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-morpholino-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
  • 2-morpholin-4-yl-N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
  • STOCK3S-41883
  • MLS000708990
  • SMR000289757
  • 2-Morpholin-4-yl-N-(6-nitro-benzothiazol-2-yl)-acetamide
  • BAS 02994006

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 aryl hydrocarbon receptor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001189,Manganese and iron superoxide dismutase,domain-containing Get druggable targets OG5_133500 All targets in OG5_133500
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133500 All targets in OG5_133500
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133500 All targets in OG5_133500
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni aryl hydrocarbon receptor Get druggable targets OG5_133500 All targets in OG5_133500
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi aryl hydrocarbon receptor AHR-1 Get druggable targets OG5_133500 All targets in OG5_133500
Echinococcus granulosus aryl hydrocarbon receptor Get druggable targets OG5_133500 All targets in OG5_133500
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis aryl hydrocarbon receptor Get druggable targets OG5_133500 All targets in OG5_133500
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133500 All targets in OG5_133500
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K09093 aryl hydrocarbon receptor, putative Get druggable targets OG5_133500 All targets in OG5_133500
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_133500 All targets in OG5_133500
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
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
Onchocerca volvulus 0.0158 0.4976 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0083 0.1915 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0041 0.0041
Brugia malayi Muscleblind-like protein 0.018 0.5888 0.5888
Echinococcus granulosus single minded 2 0.0054 0.0759 0.0745
Giardia lamblia Histone acetyltransferase GCN5 0.0076 0.1634 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.4199 0.4199
Loa Loa (eye worm) hypothetical protein 0.006 0.1003 0.1003
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0136 0.4091 1
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0139 0.4199 0.4199
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0083 0.1915 0.4627
Loa Loa (eye worm) hypothetical protein 0.014 0.4225 0.4225
Brugia malayi hypothetical protein 0.0043 0.0315 0.0315
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0281 0.0281
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1079 0.1079
Echinococcus multilocularis transfer RNA-Lys 0.0054 0.0759 0.0721
Brugia malayi jmjC domain containing protein 0.0115 0.3239 0.3239
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3239 0.3212
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0281 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1079 0.1079
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0281 0.0281
Schistosoma mansoni aryl hydrocarbon receptor 0.0213 0.7214 0.7214
Echinococcus granulosus histone acetyltransferase KAT2B 0.0083 0.1915 0.1945
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0041 0.0041
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1079 0.1079
Brugia malayi TAR-binding protein 0.0062 0.1079 0.1079
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1079 0.1043
Onchocerca volvulus 0.0055 0.0784 0.1507
Echinococcus multilocularis geminin 0.0173 0.5578 0.556
Loa Loa (eye worm) hypothetical protein 0.0037 0.0041 0.0041
Loa Loa (eye worm) hepatopoietin HPO2 0.0136 0.4091 0.4091
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0041 0.0041
Echinococcus granulosus geminin 0.0173 0.5578 0.5745
Toxoplasma gondii Erv1 / Alr family protein 0.0136 0.4091 1
Mycobacterium ulcerans putative regulatory protein 0.0054 0.0759 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0315 0.0315
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0136 0.4091 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.1079 0.1078
Loa Loa (eye worm) hypothetical protein 0.018 0.5888 0.5888
Mycobacterium leprae Probable lipase LipE 0.0037 0.0041 0.5
Echinococcus granulosus peregrin 0.0042 0.026 0.0228
Schistosoma mansoni hypothetical protein 0.0043 0.0315 0.0315
Brugia malayi beta-lactamase 0.0037 0.0041 0.0041
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0281 0.0249
Brugia malayi Augmenter of liver regeneration 0.0136 0.4091 0.4091
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1079 0.1079
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0541 0.0502
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0052 0.0673 0.0673
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0083 0.1915 0.4627
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1079 0.1079
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3239 0.3319
Loa Loa (eye worm) hypothetical protein 0.0037 0.0041 0.0041
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0281 0.0281
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0235 0.8091 1
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0041 0.5
Toxoplasma gondii Erv1 / Alr family protein 0.0136 0.4091 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0083 0.1915 1
Loa Loa (eye worm) beta-lactamase 0.0037 0.0041 0.0041
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0541 0.0519
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0083 0.1915 0.4627
Echinococcus multilocularis peregrin 0.0042 0.026 0.022
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0136 0.4091 0.4067
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0136 0.4091 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0281 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0315 0.0275
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0136 0.4091 0.4203
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1079 0.1079
Brugia malayi bHLH-PAS transcription factor 0.0054 0.0759 0.0759
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0673 0.0673
Echinococcus granulosus histone acetyltransferase KAT2B 0.0274 0.9679 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1079 0.1079
Loa Loa (eye worm) acetyltransferase 0.0281 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1079 0.1079
Loa Loa (eye worm) hypothetical protein 0.018 0.5888 0.5888
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0136 0.4091 1
Schistosoma mansoni hypothetical protein 0.0173 0.5578 0.5578
Schistosoma mansoni hypothetical protein 0.0173 0.5578 0.5578
Brugia malayi beta-lactamase family protein 0.0037 0.0041 0.0041
Echinococcus granulosus muscleblind protein 0.018 0.5888 0.6067
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1505 0.1505
Brugia malayi RNA binding protein 0.0062 0.1079 0.1079
Brugia malayi beta-lactamase family protein 0.0037 0.0041 0.0041
Echinococcus multilocularis muscleblind protein 0.018 0.5888 0.5871
Leishmania major hypothetical protein, conserved 0.0136 0.4091 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0037 0.0041 0.0041
Echinococcus multilocularis aryl hydrocarbon receptor 0.0159 0.5002 0.4981
Schistosoma mansoni single-minded 0.0073 0.1535 0.1535
Entamoeba histolytica acetyltransferase, GNAT family 0.0076 0.1634 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0673 0.0673
Loa Loa (eye worm) RNA binding protein 0.0062 0.1079 0.1079
Brugia malayi jmjC domain containing protein 0.0043 0.0281 0.0281
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0136 0.4091 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0315 0.0285
Brugia malayi PAS domain containing protein 0.0073 0.1535 0.1535
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2275 0.2275
Loa Loa (eye worm) hypothetical protein 0.0158 0.4976 0.4976
Brugia malayi Bromodomain containing protein 0.0042 0.026 0.026
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0673 0.0673
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0041 0.0041
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0281 0.0241
Loa Loa (eye worm) hypothetical protein 0.0037 0.0041 0.0041
Echinococcus granulosus aryl hydrocarbon receptor 0.0159 0.5002 0.5147
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0136 0.4091 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.5888 0.5871

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) = 2.615 um PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))] ChEMBL. No reference
EC50 (ADMET) > 116.135 um PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hydrocarbon Receptor (AHR): cell-based high throughput dose response screening assay for activators of the Pregnane X Receptor (PXR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))] ChEMBL. No reference
IC50 (functional) = 0.331 uM Trichomonicidal activity against Trichomonas vaginalis GT3 compound treated for 48 hrs followed by incubation for 48 hrs in compound-free medium by cell counting ChEMBL. 25801157
Potency (functional) 0.1122 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
Potency (functional) 1.4125 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) 5.8048 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) 6.3096 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 10 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) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23
Trichomonas vaginalis ChEMBL23 25801157

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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