Detailed information for compound 1457506

Basic information

Technical information
  • TDR Targets ID: 1457506
  • Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(dime thylsulfamoyl)benzoate
  • MW: 388.398 | Formula: C17H16N4O5S
  • H donors: 0 H acceptors: 4 LogP: 2.36 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(C)C)OCn1nnc2c(c1=O)cccc2
  • InChi: 1S/C17H16N4O5S/c1-20(2)27(24,25)13-9-7-12(8-10-13)17(23)26-11-21-16(22)14-5-3-4-6-15(14)18-19-21/h3-10H,11H2,1-2H3
  • InChiKey: FKNBFDJDIAQMFR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(dimethylsulfamoyl)benzoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester
  • 4-(dimethylsulfamoyl)benzoic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester
  • ZINC04119673
  • Oprea1_336767
  • SMR000127178
  • MLS000529651

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
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.2488 0.8262
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.0791 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.2488 0.8262
Echinococcus multilocularis GPCR, family 2 0.0065 0.2488 0.8262
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0791 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0207 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0034 0.0791 1
Echinococcus multilocularis conserved hypothetical protein 0.0054 0.1856 0.5184
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.2488 0.8262
Schistosoma mansoni hypothetical protein 0.0065 0.2488 0.296
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0791 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0207 1 1
Brugia malayi Isocitrate dehydrogenase 0.0034 0.0791 0.0791
Echinococcus granulosus GPCR family 2 0.0065 0.2488 0.8262
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0791 1
Brugia malayi Glycosyl transferase family 8 protein 0.0072 0.2845 0.2845
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0791 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.2488 0.2488
Loa Loa (eye worm) hypothetical protein 0.0142 0.6523 0.6523
Brugia malayi isocitrate dehydrogenase 0.0034 0.0791 0.0791
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0791 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.2488 0.2488
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0034 0.0791 0.5
Echinococcus multilocularis glycosyltransferase protein LARGE2 0.007 0.2723 0.9407
Brugia malayi hypothetical protein 0.003 0.0627 0.0627
Loa Loa (eye worm) glycosyl transferase family 8 protein 0.0072 0.2845 0.2845
Brugia malayi MH2 domain containing protein 0.0119 0.5308 0.5308
Echinococcus multilocularis glycosyltransferase protein LARGE2 0.007 0.2723 0.9407
Brugia malayi latrophilin 2 splice variant baaae 0.0142 0.6523 0.6523
Schistosoma mansoni hypothetical protein 0.0142 0.6523 1
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.5308 0.5308
Loa Loa (eye worm) hypothetical protein 0.0207 1 1
Echinococcus multilocularis Glycosyltransferase protein LARGE1 0.0054 0.1856 0.5184
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.0791 1
Echinococcus multilocularis Glycosyl transferase, family 8 0.0072 0.2845 1
Echinococcus granulosus Glycosyltransferase protein LARGE1 0.0054 0.1856 0.5184
Schistosoma mansoni glycosyltransferase-related 0.0072 0.2845 0.3583
Schistosoma mansoni hypothetical protein 0.0065 0.2488 0.296
Loa Loa (eye worm) hypothetical protein 0.0065 0.2488 0.2488
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.5308 0.5308
Echinococcus multilocularis glycosyltransferase protein LARGE2 0.007 0.2723 0.9407
Schistosoma mansoni hypothetical protein 0.0065 0.2488 0.296
Brugia malayi hypothetical protein 0.002 0.0054 0.0054
Echinococcus granulosus glycosyltransferase protein LARGE2 0.007 0.2723 0.9407
Brugia malayi Latrophilin receptor protein 2 0.0065 0.2488 0.2488
Echinococcus granulosus Glycosyl transferase family 8 0.0072 0.2845 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.0791 0.0791
Loa Loa (eye worm) hypothetical protein 0.003 0.0627 0.0627
Schistosoma mansoni hypothetical protein 0.0065 0.2488 0.296
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0034 0.0791 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.2488 0.8262

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.006 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.6573 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) 5.6234 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 39.8107 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) = 39.8107 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
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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