Detailed information for compound 1588300

Basic information

Technical information
  • TDR Targets ID: 1588300
  • Name: 7-morpholin-4-yl-4-nitro-1-oxido-2,1,3-benzox adiazol-1-ium
  • MW: 266.21 | Formula: C10H10N4O5
  • H donors: 0 H acceptors: 4 LogP: 0.99 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(c2c1no[n+]2[O-])N1CCOCC1
  • InChi: 1S/C10H10N4O5/c15-13(16)7-1-2-8(12-3-5-18-6-4-12)10-9(7)11-19-14(10)17/h1-2H,3-6H2
  • InChiKey: VJBMAFLDXIZVDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-morpholino-4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium
  • 7-morpholino-4-nitro-1-oxido-benzofurazan-1-ium
  • 18378-05-7
  • Benzofurazan, 4-(4-morpholinyl)-7-nitro-, 3-oxide
  • NSC228082

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 3 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0346 0.9473 0.9473
Schistosoma mansoni hypothetical protein 0.0019 0.0235 0.0248
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0185 0.4914 0.4914
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0236 0.0249
Brugia malayi hypothetical protein 0.003 0.0556 0.0556
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0236 0.0249
Brugia malayi isocitrate dehydrogenase 0.0019 0.0236 0.0236
Schistosoma mansoni hypothetical protein 0.0019 0.0235 0.0248
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0556 0.2998
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.4914 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.4914 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.4914 1
Schistosoma mansoni hypothetical protein 0.0019 0.0235 0.0248
Leishmania major hypothetical protein, conserved 0.003 0.0556 0.2998
Schistosoma mansoni hypothetical protein 0.0041 0.0859 0.0907
Loa Loa (eye worm) hypothetical protein 0.0365 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0236 0.0249
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0185 0.4914 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0128 0.3306 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0083 0.0087
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0556 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0185 0.4914 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0556 1
Schistosoma mansoni hypothetical protein 0.0019 0.0235 0.0248
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0235 0.0248
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1397 0.1397
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0236 0.0236
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0556 1
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0236 0.4236
Echinococcus multilocularis GPCR, family 2 0.0019 0.0235 0.0248
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0057 0.1305 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0083 0.0087
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0236 0.4236
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.4914 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3767 0.3767
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0185 0.4914 0.4914
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0235 0.0235
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.1305 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0346 0.9473 0.9473
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0236 0.0249
Echinococcus granulosus GPCR family 2 0.0019 0.0235 0.0248
Loa Loa (eye worm) hypothetical protein 0.0218 0.5852 0.5852
Onchocerca volvulus 0.0365 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.0019 0.0235 0.0235
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.4914 1
Brugia malayi N-terminal motif family protein 0.0218 0.5852 0.5852
Loa Loa (eye worm) hypothetical protein 0.006 0.1397 0.1397
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0185 0.4914 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0346 0.9473 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0859 0.0859
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0556 0.2998
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0235 0.0248
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0859 0.0859
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1397 0.1397
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0236 0.0249
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0236 0.0236
Loa Loa (eye worm) hypothetical protein 0.003 0.0556 0.0556
Schistosoma mansoni hypothetical protein 0.0014 0.0083 0.0087
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0346 0.9473 1
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.1305 1
Brugia malayi MH2 domain containing protein 0.0144 0.3767 0.3767
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0556 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0235 0.0235
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.4914 1
Brugia malayi hypothetical protein 0.002 0.0252 0.0252
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1397 0.1397
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.5852 0.5852
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0185 0.4914 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3767 0.3767
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0346 0.9473 1
Onchocerca volvulus 0.0185 0.4914 0.4914
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0235 0.0248
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0236 0.0249
Leishmania major hypothetical protein, conserved 0.0057 0.1305 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0236 0.0249
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0235 0.0248
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0556 0.2998

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 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) 3.5481 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) 3.9811 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: CCL64 Cells Orthogonal Assay for Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: Hit Validation in HepG2 Cells using COP promoter. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.7578 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.6805 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3G interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 24.9744 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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 for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Agonist 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
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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