Detailed information for compound 213934

Basic information

Technical information
  • TDR Targets ID: 213934
  • Name: 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-y l]ethyl 4-amino-5-chloro-2-methoxybenzoate
  • MW: 457.874 | Formula: C21H23ClF3N3O3
  • H donors: 1 H acceptors: 1 LogP: 4.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(N)c(cc1C(=O)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F)Cl
  • InChi: 1S/C21H23ClF3N3O3/c1-30-19-13-18(26)17(22)12-16(19)20(29)31-10-9-27-5-7-28(8-6-27)15-4-2-3-14(11-15)21(23,24)25/h2-4,11-13H,5-10,26H2,1H3
  • InChiKey: JZBQTPFUQPRRKJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxy-benzoate
  • 4-amino-5-chloro-2-methoxybenzoic acid 2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl ester
  • 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 4-azanyl-5-chloro-2-methoxy-benzoate
  • 4-amino-5-chloro-2-methoxy-benzoic acid 2-[4-[3-(trifluoromethyl)phenyl]piperazino]ethyl ester
  • 4-amino-5-chloro-2-methoxy-benzoic acid 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Get druggable targets OG5_133042 All targets in OG5_133042
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled 388 aa 314 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0034 0.0712 0.2369
Schistosoma mansoni tar DNA-binding protein 0.0063 0.272 0.272
Schistosoma mansoni tar DNA-binding protein 0.0063 0.272 0.272
Echinococcus multilocularis acetylcholinesterase 0.0067 0.3004 0.3004
Echinococcus multilocularis acetylcholinesterase 0.0067 0.3004 0.3004
Schistosoma mansoni tar DNA-binding protein 0.0063 0.272 0.272
Onchocerca volvulus Protein ultraspiracle homolog 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.0067 0.3004 1
Brugia malayi RNA binding protein 0.0063 0.272 0.9055
Echinococcus granulosus acetylcholinesterase 0.0067 0.3004 0.3004
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.272 0.9055
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0023 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0063 0.272 0.9055
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1794 0.5972
Echinococcus granulosus acetylcholinesterase 0.0067 0.3004 0.3004
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.272 0.9055
Schistosoma mansoni hypothetical protein 0.0034 0.0712 0.0712
Schistosoma mansoni tar DNA-binding protein 0.0063 0.272 0.272
Loa Loa (eye worm) carboxylesterase 0.0067 0.3004 1
Onchocerca volvulus 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0168 1 1
Echinococcus granulosus tar DNA binding protein 0.0063 0.272 0.272
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1794 0.5972
Schistosoma mansoni hypothetical protein 0.0168 1 1
Brugia malayi TAR-binding protein 0.0063 0.272 0.9055
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1794 0.5972
Echinococcus granulosus nmda type glutamate receptor 0.0027 0.0219 0.0219
Echinococcus multilocularis geminin 0.0168 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.3004 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.3004 1
Brugia malayi Carboxylesterase family protein 0.0067 0.3004 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.272 0.272
Schistosoma mansoni tar DNA-binding protein 0.0063 0.272 0.272
Loa Loa (eye worm) TAR-binding protein 0.0063 0.272 0.9055
Echinococcus multilocularis nmda type glutamate receptor 0.0027 0.0219 0.0219
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.3004 0.3004
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0027 0.0219 0.0219
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0712 0.2369
Loa Loa (eye worm) hypothetical protein 0.0067 0.3004 1
Onchocerca volvulus Bile acid receptor homolog 0.0023 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0067 0.3004 0.3004
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.3004 0.3004
Loa Loa (eye worm) hypothetical protein 0.0049 0.1794 0.5972

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 199.2 nM Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]-GR-113,808 ChEMBL. 11020291
Ki (binding) = 199.2 nM Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]-GR-113,808 ChEMBL. 11020291

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

1 literature reference was collected for this gene.

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