Detailed information for compound 1302421

Basic information

Technical information
  • TDR Targets ID: 1302421
  • Name: ethyl 2-[[2-[(2-methylphenyl)-methylsulfonyla mino]acetyl]amino]benzoate
  • MW: 390.453 | Formula: C19H22N2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.11 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccccc1NC(=O)CN(S(=O)(=O)C)c1ccccc1C
  • InChi: 1S/C19H22N2O5S/c1-4-26-19(23)15-10-6-7-11-16(15)20-18(22)13-21(27(3,24)25)17-12-8-5-9-14(17)2/h5-12H,4,13H2,1-3H3,(H,20,22)
  • InChiKey: OJVOQFJOLOFPFH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[2-[(2-methylphenyl)-methylsulfonyl-amino]acetyl]amino]benzoate
  • 2-[[2-[(2-methylphenyl)-methylsulfonylamino]-1-oxoethyl]amino]benzoic acid ethyl ester
  • 2-[[2-[mesyl-(2-methylphenyl)amino]acetyl]amino]benzoic acid ethyl ester
  • ethyl 2-[2-[(2-methylphenyl)-methylsulfonyl-amino]ethanoylamino]benzoate
  • 2-[2-(Methanesulfonyl-o-tolyl-amino)-acetylamino]-benzoic acid ethyl ester
  • BAS 02194402
  • AG-690/15440025
  • ZINC00652628
  • Oprea1_845542
  • MLS000523396
  • SMR000123374
  • Oprea1_480829

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) MH2 domain-containing protein 0.145 1 1
Entamoeba histolytica hypothetical protein 0.0192 0.0993 0.1473
Echinococcus granulosus tar DNA binding protein 0.0776 0.5176 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0207 0.1106 0.1606
Loa Loa (eye worm) Smad1 0.0099 0.0328 0.0328
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0 0.5
Brugia malayi TAR-binding protein 0.0776 0.5176 0.5176
Schistosoma mansoni hypothetical protein 0.0207 0.1106 0.1606
Schistosoma mansoni hypothetical protein 0.0207 0.1106 0.1606
Schistosoma mansoni hypothetical protein 0.0448 0.283 0.5161
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0375 0.2305 0.4079
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0207 0.1106 0.1606
Schistosoma mansoni tar DNA-binding protein 0.0776 0.5176 1
Brugia malayi MH1 domain containing protein 0.0099 0.0328 0.0328
Brugia malayi Calcitonin receptor-like protein seb-1 0.0656 0.4316 0.4316
Schistosoma mansoni tar DNA-binding protein 0.0776 0.5176 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0241 0.1344 1
Giardia lamblia DNA repair protein RAD52 0.0674 0.4445 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0083 0.0214 0.1594
Schistosoma mansoni peptidase Clp (S14 family) 0.0241 0.1344 0.2096
Brugia malayi hypothetical protein 0.0108 0.0397 0.0397
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0207 0.1106 0.1606
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0776 0.5176 0.5176
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0158 0.075 0.5
Schistosoma mansoni hypothetical protein 0.0207 0.1106 0.1606
Brugia malayi MH1 domain containing protein 0.0055 0.0012 0.0012
Loa Loa (eye worm) nuclear factor I 0.0055 0.0012 0.0012
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0158 0.075 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0241 0.1344 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0207 0.1106 0.1106
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0241 0.1344 0.5
Schistosoma mansoni tar DNA-binding protein 0.0776 0.5176 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0241 0.1344 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0656 0.4316 0.4316
Loa Loa (eye worm) RNA binding protein 0.0776 0.5176 0.5176
Brugia malayi Probable ClpP-like protease 0.0241 0.1344 0.1344
Brugia malayi MH1 domain containing protein 0.0055 0.0012 0.0012
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0375 0.2305 0.4079
Brugia malayi latrophilin 2 splice variant baaae 0.0448 0.283 0.283
Echinococcus multilocularis peptidase Clp (S14 family) 0.0158 0.075 0.0871
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0241 0.1344 0.5
Schistosoma mansoni hypothetical protein 0.0207 0.1106 0.1606
Brugia malayi MH1 domain containing protein 0.0099 0.0328 0.0328
Schistosoma mansoni transcription factor LCR-F1 0.0108 0.0397 0.0143
Schistosoma mansoni tar DNA-binding protein 0.0776 0.5176 1
Brugia malayi RNA binding protein 0.0776 0.5176 0.5176
Brugia malayi Smad1 0.0099 0.0328 0.0328
Brugia malayi MH2 domain containing protein 0.0099 0.0328 0.0328
Loa Loa (eye worm) hypothetical protein 0.0055 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0448 0.283 0.283
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0241 0.1344 1
Echinococcus multilocularis tar DNA binding protein 0.0776 0.5176 1
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0674 0.4445 1
Brugia malayi RNA recognition motif domain containing protein 0.0776 0.5176 0.5176
Loa Loa (eye worm) hypothetical protein 0.0207 0.1106 0.1106
Loa Loa (eye worm) TAR-binding protein 0.0776 0.5176 0.5176
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0241 0.1344 0.2096
Leishmania major hypothetical protein, conserved 0.0053 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0099 0.0328 0.0328
Brugia malayi MH2 domain containing protein 0.0099 0.0328 0.0328
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0108 0.0397 0.0143
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0207 0.1106 0.1606
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0241 0.1344 0.2096
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0108 0.0397 0.0143
Echinococcus multilocularis GPCR, family 2 0.0207 0.1106 0.1606
Schistosoma mansoni hypothetical protein 0.0108 0.0397 0.0143
Loa Loa (eye worm) MH1 domain-containing protein 0.0099 0.0328 0.0328
Echinococcus granulosus peptidase Clp S14 family 0.0158 0.075 0.0871
Schistosoma mansoni tar DNA-binding protein 0.0776 0.5176 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0241 0.1344 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0207 0.1106 0.1106
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0158 0.075 0.4744
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0241 0.1344 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0241 0.1344 1
Loa Loa (eye worm) hypothetical protein 0.0656 0.4316 0.4316
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0083 0.0214 0.1594
Loa Loa (eye worm) transcription factor SMAD2 0.145 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0656 0.4316 0.4316
Brugia malayi Latrophilin receptor protein 2 0.0207 0.1106 0.1106
Loa Loa (eye worm) hypothetical protein 0.0241 0.1344 0.1344
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0192 0.0993 0.1473
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0241 0.1344 1
Echinococcus granulosus GPCR family 2 0.0207 0.1106 0.1606
Toxoplasma gondii hypothetical protein 0.0083 0.0214 0.1594
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0241 0.1344 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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