Detailed information for compound 1488546

Basic information

Technical information
  • TDR Targets ID: 1488546
  • Name: 5-nitro-2-phenyl-1,2-benzothiazol-3-one
  • MW: 272.279 | Formula: C13H8N2O3S
  • H donors: 0 H acceptors: 3 LogP: 2.84 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc2c(c1)c(=O)n(s2)c1ccccc1
  • InChi: 1S/C13H8N2O3S/c16-13-11-8-10(15(17)18)6-7-12(11)19-14(13)9-4-2-1-3-5-9/h1-8H
  • InChiKey: MKTFTTAOICEELK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens glucose-6-phosphate dehydrogenase Starlite/ChEMBL No references
Plasmodium berghei glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis 6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania infantum glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Neospora caninum Glucose-6-phosphate 1-dehydrogenase (EC 1.1.1.49), related Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania mexicana glucose-6-phosphate dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium yoelii Glucose-6-phosphate dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glucose-6-phosphate dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Treponema pallidum glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) Get druggable targets OG5_127121 All targets in OG5_127121
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Theileria parva glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Plasmodium berghei glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans likely glucose-6-phosphate dehydrogenase similar to S. cerevisiae ZWF1 (YNL241C) Get druggable targets OG5_127121 All targets in OG5_127121
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania donovani glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase Get druggable targets OG5_127121 All targets in OG5_127121
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Neospora caninum Glucose-6-phosphate 1-dehydrogenase (EC 1.1.1.49), related Get druggable targets OG5_127121 All targets in OG5_127121
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania braziliensis glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Candida albicans likely glucose-6-phosphate dehydrogenase similar to S. cerevisiae ZWF1 (YNL241C) Get druggable targets OG5_127121 All targets in OG5_127121
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma japonicum ko:K00036 glucose-6-phosphate 1-dehydrogenase [EC1.1.1.49], putative Get druggable targets OG5_127121 All targets in OG5_127121
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Babesia bovis glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase Get druggable targets OG5_127121 All targets in OG5_127121
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium knowlesi glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase glucose-6-phosphate dehydrogenase 545 aa 495 aa 39.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.1481 0.1481
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.1481 0.1481
Leishmania major hypothetical protein, conserved 0.0257 0.7113 0.9606
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0273 0.7739 0.5
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0263 0.7344 0.5
Onchocerca volvulus 0.0182 0.4179 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0273 0.7739 0.7346
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.1481 0.2017
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0263 0.7344 0.7344
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0263 0.7344 1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0263 0.7344 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.1481 0.2017
Brugia malayi hypothetical protein 0.0182 0.4179 0.4179
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0273 0.7739 1
Schistosoma mansoni glutaminase 0.033 1 1
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0263 0.7344 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.1481 0.5
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0087 0.0417 0.0142
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.7113 0.9606
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0273 0.7739 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.1481 0.1657
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0263 0.7344 0.7344
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0263 0.7344 1
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.7113 0.9672
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0263 0.7344 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.1481 0.1657
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0273 0.7739 0.7346
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0263 0.7344 0.575
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.1481 0.1481
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0091 0.0578 0.5
Trichomonas vaginalis glutaminase, putative 0.033 1 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0273 0.7739 1
Mycobacterium ulcerans glutaminase 0.033 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0273 0.7739 0.7346
Brugia malayi glucose-6-phosphate dehydrogenase 0.0263 0.7344 0.7344
Loa Loa (eye worm) hypothetical protein 0.0182 0.4179 0.4179
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.7113 0.9672
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0263 0.7344 1
Loa Loa (eye worm) glutaminase 0.033 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 103.801 uM PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 5.27 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
IC50 (functional) = 11.3 uM PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
IC50 (functional) = 13.9 uM PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
IC50 (functional) = 15.9 uM PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
IC50 (functional) 25 uM PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951] ChEMBL. No reference
IC50 (functional) > 25 uM PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951] ChEMBL. No reference
IC50 (binding) = 33.024 uM PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251] ChEMBL. No reference
IC50 (binding) > 49.7 uM PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251] ChEMBL. No reference
Potency (functional) 2.6679 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) 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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