Detailed information for compound 1236116

Basic information

Technical information
  • TDR Targets ID: 1236116
  • Name: ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxyp henyl]sulfonylamino]benzoate
  • MW: 431.466 | Formula: C19H21N5O5S
  • H donors: 1 H acceptors: 6 LogP: 2.24 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NS(=O)(=O)c1cc(ccc1OC)c1nnnn1CC
  • InChi: 1S/C19H21N5O5S/c1-4-24-18(20-22-23-24)14-8-11-16(28-3)17(12-14)30(26,27)21-15-9-6-13(7-10-15)19(25)29-5-2/h6-12,21H,4-5H2,1-3H3
  • InChiKey: VAQNQOJXXRGOCD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxy-phenyl]sulfonylamino]benzoate
  • 4-[[5-(1-ethyl-5-tetrazolyl)-2-methoxyphenyl]sulfonylamino]benzoic acid ethyl ester
  • 4-[[5-(1-ethyltetrazol-5-yl)-2-methoxy-phenyl]sulfonylamino]benzoic acid ethyl ester
  • ethyl 4-[[5-(1-ethyl-1,2,3,4-tetrazol-5-yl)-2-methoxy-phenyl]sulfonylamino]benzoate
  • MLS000111733
  • BIM-0003239.P001
  • SMR000107655
  • ZINC00624163
  • CBMicro_003449
  • STOCK1S-80147
  • BAS 02234567

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi glutathione reductase 0.0138 0.2508 1
Plasmodium vivax thioredoxin reductase, putative 0.0138 0.2508 1
Loa Loa (eye worm) glutathione reductase 0.0138 0.2508 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0048 0 0.5
Trypanosoma brucei trypanothione reductase 0.0138 0.2508 1
Plasmodium falciparum glutathione reductase 0.0138 0.2508 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0204 0.0204
Plasmodium vivax glutathione reductase, putative 0.0138 0.2508 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0048 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0204 0.0812
Echinococcus multilocularis thioredoxin glutathione reductase 0.0138 0.2508 0.2508
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0204 0.0812
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0204 0.0812
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0048 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0328 0.0541
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0138 0.2508 1
Toxoplasma gondii thioredoxin reductase 0.0138 0.2508 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0048 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0048 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0204 0.0204
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0204 0.0812
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0204 0.0204
Loa Loa (eye worm) thioredoxin reductase 0.0138 0.2508 1
Onchocerca volvulus 0.006 0.0328 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0048 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0138 0.2508 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0048 0 0.5
Treponema pallidum NADH oxidase 0.0048 0 0.5
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0328 0.1308
Trichomonas vaginalis mercuric reductase, putative 0.0048 0 0.5
Brugia malayi Thioredoxin reductase 0.0138 0.2508 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0138 0.2508 0.2508
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0048 0 0.5
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Leishmania major trypanothione reductase 0.0138 0.2508 1
Plasmodium falciparum thioredoxin reductase 0.0138 0.2508 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0048 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0204 0.0204

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 18.526 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) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] 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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