Detailed information for compound 50710

Basic information

Technical information
  • TDR Targets ID: 50710
  • Name: ethyl 2-[4-[(7-chloroisoquinolin-3-yl)-methyl amino]phenoxy]propanoate
  • MW: 384.856 | Formula: C21H21ClN2O3
  • H donors: 0 H acceptors: 2 LogP: 5.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(Oc1ccc(cc1)N(c1ncc2c(c1)ccc(c2)Cl)C)C
  • InChi: 1S/C21H21ClN2O3/c1-4-26-21(25)14(2)27-19-9-7-18(8-10-19)24(3)20-12-15-5-6-17(22)11-16(15)13-23-20/h5-14H,4H2,1-3H3
  • InChiKey: OGZUHSQQIUZLPX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[4-[(7-chloro-3-isoquinolyl)-methyl-amino]phenoxy]propanoate
  • 2-[4-[(7-chloro-3-isoquinolyl)-methylamino]phenoxy]propanoic acid ethyl ester
  • ethyl 2-[4-[(7-chloroisoquinolin-3-yl)-methyl-amino]phenoxy]propanoate
  • 2-[4-[(7-chloro-3-isoquinolyl)-methyl-amino]phenoxy]propionic acid ethyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 granulosus nmda type glutamate receptor 0.0434 0.75 0.765
Echinococcus granulosus protein kinase c iota type 0.053 0.9361 0.9554
Echinococcus multilocularis protein kinase c iota type 0.053 0.9361 0.9554
Entamoeba histolytica protein kinase, putative 0.0047 0.0019 0.5
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0517 0.9117 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.01 0.1047 0.5
Entamoeba histolytica protein kinase, putative 0.0047 0.0019 0.5
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Entamoeba histolytica protein kinase, putative 0.0047 0.0019 0.5
Brugia malayi protein kinase C II. 0.008 0.0658 0.0754
Entamoeba histolytica protein kinase, putative 0.0047 0.0019 0.5
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Echinococcus multilocularis glutamate receptor NMDA 0.0414 0.7114 0.7256
Schistosoma mansoni serine/threonine protein kinase 0.008 0.0658 0.0639
Echinococcus multilocularis glutamate receptor 2 0.0059 0.0256 0.0242
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.01 0.1047 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.008 0.0658 0.0653
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.0256 0.0242
Schistosoma mansoni serine/threonine protein kinase 0.008 0.0658 0.0639
Echinococcus granulosus nmda type glutamate receptor 0.0552 0.9797 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0139 0.18 0.1821
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.0256 0.0242
Echinococcus multilocularis nmda type glutamate receptor 0.0552 0.9797 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.008 0.0658 0.0701
Schistosoma mansoni serine/threonine protein kinase 0.008 0.0658 0.0639
Schistosoma mansoni glutamate receptor NMDA 0.0473 0.8253 0.825
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.01 0.1047 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0059 0.0256 0.0242
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.0256 0.0242
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.0256 0.0242
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.0256 0.0242
Echinococcus multilocularis nmda type glutamate receptor 0.0434 0.75 0.765
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.0256 0.0242
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Echinococcus granulosus glutamate receptor 2 0.0059 0.0256 0.0242
Brugia malayi protein kinase C3,putative 0.0484 0.8478 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0059 0.0256 0.0242
Echinococcus granulosus protein kinase c epsilon type 0.008 0.0658 0.0653
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Echinococcus granulosus glutamate receptor NMDA 0.0414 0.7114 0.7256
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.01 0.1047 0.5
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.0047 0.0019 0.5
Chlamydia trachomatis glutamine binding protein 0.01 0.1047 0.5
Toxoplasma gondii AGC kinase 0.0047 0.0019 0.5
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.01 0.1047 0.5
Echinococcus multilocularis Protein kinase C, brain isozyme 0.008 0.0658 0.0653
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0019 1
Echinococcus multilocularis protein kinase c epsilon type 0.008 0.0658 0.0653

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Phytotoxicity against Oryza sativa (rice) plant at two to four-leaf growth stage at <2 g/ha measured after 13 days under green house conditions ChEMBL. No reference
Activity (ADMET) = 0 % Phytotoxicity against Oryza sativa (rice) plant at two to four-leaf growth stage at 500 g/ha measured after 13 days under green house conditions ChEMBL. No reference
Phytotoxicity (functional) = 0 % Tested for post-emergent herbicidal activity expressed as phytotoxicity(%) on rice at application rate 500 g/ha Starlite. No reference
Phytotoxicity (functional) = 70 % Tested for post-emergent herbicidal activity expressed as phytotoxicity(%) on wild oats(Avena Avena fatua) at application rate 500 g/ha Starlite. No reference
Phytotoxicity (functional) = 85 % Tesed for post-emergent herbicidal activity expressed as phytotoxicity(%) on wheat at application rate 500 g/ha Starlite. No reference
Phytotoxicity (functional) = 85 % Tested for post-emergent herbicidal activity expressed as phytotoxicity(%) on johnson grass(Sorghum halepense) at application rate 500 g/ha Starlite. No reference
Phytotoxicity (functional) = 85 % Tested for post-emergent herbicidal activity expressed as phytotoxicity(%) on green foxtail(Setaria viridis) at application rate 500 g/ha Starlite. No reference
Phytotoxicity (functional) = 100 % Tested for post-emergent herbicidal activity expressed as phytotoxicity(%) on maize at application rate 500 g/ha Starlite. No reference
Phytotoxicity (functional) = 100 % Tested for post-emergent herbicidal activity expressed as phytotoxicity(%) on Barnyard grass(Echinochloa crus-galli) at application rate 500 g/ha Starlite. 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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