Detailed information for compound 1477277

Basic information

Technical information
  • TDR Targets ID: 1477277
  • Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diet hylsulfamoyl)benzoate
  • MW: 416.451 | Formula: C19H20N4O5S
  • H donors: 0 H acceptors: 4 LogP: 3.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1ccc(cc1)C(=O)OCn1nnc2c(c1=O)cccc2)CC
  • InChi: 1S/C19H20N4O5S/c1-3-22(4-2)29(26,27)15-11-9-14(10-12-15)19(25)28-13-23-18(24)16-7-5-6-8-17(16)20-21-23/h5-12H,3-4,13H2,1-2H3
  • InChiKey: COAKLSROLGXRCP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(diethylsulfamoyl)benzoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester
  • 4-(diethylsulfamoyl)benzoic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester
  • MLS000054684
  • ZINC03437893
  • Oprea1_091238
  • MLS000101755
  • SMR000017440
  • T5418057

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Saccharomyces cerevisiae protein transporter TIM23 Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Plasmodium knowlesi mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium berghei mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Theileria parva mitochondrial import inner membrane translocase, putative Get druggable targets OG5_128152 All targets in OG5_128152
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Candida albicans import of proteins into mitochondrial matrix Get druggable targets OG5_128152 All targets in OG5_128152
Babesia bovis mitochondrial import inner membrane protein, putative Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein Get druggable targets OG5_128152 All targets in OG5_128152
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Neospora caninum hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium yoelii hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative Get druggable targets OG5_128152 All targets in OG5_128152
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitochondrial import inner membrane translocase subunit Tim23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Candida albicans import of proteins into mitochondrial matrix Get druggable targets OG5_128152 All targets in OG5_128152
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mitogen activated protein kinase 0.0062 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0062 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 1 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 1 0.5
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0049 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0062 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0062 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 1 0.5
Trypanosoma brucei protein kinase, putative 0.0062 1 0.5
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0049 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.32 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672] ChEMBL. No reference
IC50 (functional) = 13 uM PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 55.15 uM PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 66.95 uM PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] 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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