Detailed information for compound 1357245

Basic information

Technical information
  • TDR Targets ID: 1357245
  • Name: [2-[(3,5-dichloropyridin-2-yl)amino]-2-oxoeth yl] 3-(3,4,5-trimethoxyphenyl)propanoate
  • MW: 443.278 | Formula: C19H20Cl2N2O6
  • H donors: 1 H acceptors: 3 LogP: 3.34 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCC(=O)OCC(=O)Nc2ncc(cc2Cl)Cl)cc(c1OC)OC
  • InChi: 1S/C19H20Cl2N2O6/c1-26-14-6-11(7-15(27-2)18(14)28-3)4-5-17(25)29-10-16(24)23-19-13(21)8-12(20)9-22-19/h6-9H,4-5,10H2,1-3H3,(H,22,23,24)
  • InChiKey: VATIRPJYIXUWLL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(3,5-dichloro-2-pyridyl)amino]-2-oxo-ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
  • 3-(3,4,5-trimethoxyphenyl)propanoic acid [2-[(3,5-dichloro-2-pyridyl)amino]-2-oxoethyl] ester
  • 3-(3,4,5-trimethoxyphenyl)propionic acid [2-[(3,5-dichloro-2-pyridyl)amino]-2-keto-ethyl] ester
  • [2-[(3,5-dichloropyridin-2-yl)amino]-2-oxo-ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
  • T0513-0567
  • ZINC03260592
  • MLS000057190
  • SMR000062127

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens estrogen receptor 2 (ER beta) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.4483 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.4483 0.4483
Brugia malayi hypothetical protein 0.0121 0.6479 0.6812
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.4483 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0047 0.0839 0.2636
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.951 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.4483 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.0839 0.2636
Echinococcus multilocularis geminin 0.0167 1 1
Onchocerca volvulus Huntingtin homolog 0.0121 0.6479 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0047 0.0839 0.0839
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Entamoeba histolytica deoxycytidyl transferase, putative 0.0047 0.0839 1
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.951 0.951
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0062 0.2004 1
Echinococcus granulosus dna polymerase kappa 0.0047 0.0839 0.0839
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.2004 0.2004
Loa Loa (eye worm) hypothetical protein 0.0121 0.6479 0.6812
Brugia malayi Probable ClpP-like protease 0.0094 0.4483 0.4714
Onchocerca volvulus 0.0093 0.4357 0.2817
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.0839 1
Trypanosoma brucei DNA polymerase eta, putative 0.0077 0.3183 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.3525 0.3525
Onchocerca volvulus Huntingtin homolog 0.0121 0.6479 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.4483 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.3525 0.3525
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.951 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.4483 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.0839 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.4483 0.4483
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.0734 0.2305
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Giardia lamblia DINP protein human, muc B family 0.0047 0.0839 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.0839 0.2636
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.4483 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.2004 0.2004
Leishmania major DNA polymerase eta, putative 0.0077 0.3183 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.0734 0.1637
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.4483 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.4483 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.6479 0.6812
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Schistosoma mansoni terminal deoxycytidyl transferase 0.0047 0.0839 0.0839
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Loa Loa (eye worm) hypothetical protein 0.0077 0.3183 0.3347
Schistosoma mansoni alpha-glucosidase 0.0138 0.7808 0.7808
Schistosoma mansoni hypothetical protein 0.0167 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.0839 0.0839
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Schistosoma mansoni DNA polymerase eta 0.0077 0.3183 0.3183
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Leishmania major DNA polymerase eta, putative 0.0045 0.0734 0.2305
Trypanosoma brucei unspecified product 0.0047 0.0839 0.2636
Leishmania major DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Loa Loa (eye worm) hypothetical protein 0.0094 0.4483 0.4714
Echinococcus granulosus dna polymerase eta 0.0077 0.3183 0.3183
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.3525 0.3525
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.951 0.951
Brugia malayi ImpB/MucB/SamB family protein 0.0077 0.3183 0.3347
Schistosoma mansoni alpha-glucosidase 0.0138 0.7808 0.7808
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.4483 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.951 0.951
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0047 0.0839 0.0839
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.0839 0.0882
Echinococcus multilocularis dna polymerase eta 0.0077 0.3183 0.3183
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.4483 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.4483 1
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.0839 0.2636
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0047 0.0839 0.0882
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Trypanosoma cruzi DNA polymerase eta, putative 0.0077 0.3183 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0062 0.2004 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.3525 0.3707
Schistosoma mansoni hypothetical protein 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.3525 0.3707
Echinococcus multilocularis dna polymerase kappa 0.0047 0.0839 0.0839
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0839 0.2636
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.4483 0.4483

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.58392 um PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)] ChEMBL. No reference
IC50 (binding) = 102.0872382 um PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 50.1187 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) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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