Detailed information for compound 1538825

Basic information

Technical information
  • TDR Targets ID: 1538825
  • Name: 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)etho xy]ethyl]piperazine; oxalic acid
  • MW: 457.733 | Formula: C17H23Cl3N2O6
  • H donors: 2 H acceptors: 4 LogP: -1.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.CN1CCN(CC1)CCOCCOc1c(Cl)cc(cc1Cl)Cl
  • InChi: 1S/C15H21Cl3N2O2.C2H2O4/c1-19-2-4-20(5-3-19)6-7-21-8-9-22-15-13(17)10-12(16)11-14(15)18;3-1(4)2(5)6/h10-11H,2-9H2,1H3;(H,3,4)(H,5,6)
  • InChiKey: VGYDVCXLSZAUOS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethanedioic acid; 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine
  • MLS001180563
  • SMR000476202
  • 1-methyl-4-{2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl}piperazine

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
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0033 0.0581 0.0581
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.2921 0.2921
Entamoeba histolytica hypothetical protein 0.001 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0098 0.2258 0.2258
Chlamydia trachomatis DNA ligase 0.001 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0033 0.0581 0.2371
Schistosoma mansoni hypothetical protein 0.0047 0.0957 0.0957
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Brugia malayi Isocitrate dehydrogenase 0.0033 0.0581 0.0581
Brugia malayi isocitrate dehydrogenase 0.0033 0.0581 0.0581
Brugia malayi hypothetical protein 0.0105 0.2451 0.2451
Brugia malayi Latrophilin receptor protein 2 0.0069 0.1506 0.1506
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0581 0.0581
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0581 0.0581
Giardia lamblia Replication factor C, subunit 1 0.001 0 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0033 0.0581 0.5
Schistosoma mansoni hypothetical protein 0.0069 0.1506 0.1506
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0399 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0148 0.3552 0.3552
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0047 0.0957 0.0957
Trypanosoma brucei PAB1-binding protein , putative 0.0105 0.2451 1
Brugia malayi RNA recognition motif domain containing protein 0.0399 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0581 0.2371
Loa Loa (eye worm) hypothetical protein 0.0093 0.2138 0.2138
Plasmodium vivax ataxin-2 like protein, putative 0.0105 0.2451 1
Brugia malayi TAR-binding protein 0.0399 1 1
Schistosoma mansoni hypothetical protein 0.0148 0.3552 0.3552
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0217 0.5316 0.5316
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0217 0.5316 0.5316
Toxoplasma gondii LsmAD domain-containing protein 0.0105 0.2451 1
Onchocerca volvulus 0.001 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0098 0.2258 0.2258
Loa Loa (eye worm) RNA binding protein 0.0399 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0033 0.0581 0.2371
Loa Loa (eye worm) nuclear hormone receptor 0.0093 0.2124 0.2124
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0047 0.0957 0.0957
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.5316 0.5316
Loa Loa (eye worm) hypothetical protein 0.0105 0.2451 0.2451
Toxoplasma gondii isocitrate dehydrogenase 0.0033 0.0581 0.2371
Schistosoma mansoni hypothetical protein 0.0069 0.1506 0.1506
Echinococcus granulosus tar DNA binding protein 0.0399 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0033 0.0581 0.0581
Brugia malayi hypothetical protein 0.0068 0.1491 0.1491
Trypanosoma cruzi PAB1-binding protein , putative 0.0105 0.2451 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0581 0.0581
Schistosoma mansoni hypothetical protein 0.0069 0.1506 0.1506
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0033 0.0581 0.2371
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0069 0.1506 0.1506
Loa Loa (eye worm) hypothetical protein 0.0148 0.3552 0.3552
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0098 0.2258 0.2258
Schistosoma mansoni tar DNA-binding protein 0.0399 1 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0069 0.1506 0.1506
Loa Loa (eye worm) isocitrate dehydrogenase 0.0033 0.0581 0.0581
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.2921 0.2921
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Echinococcus granulosus GPCR family 2 0.0069 0.1506 0.1506
Plasmodium falciparum ataxin-2 like protein, putative 0.0105 0.2451 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0069 0.1506 0.1506
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0033 0.0581 0.0581
Echinococcus multilocularis tar DNA binding protein 0.0399 1 1
Brugia malayi MH2 domain containing protein 0.0124 0.2921 0.2921
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0217 0.5316 0.5316
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.001 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0033 0.0581 0.2371
Schistosoma mansoni tar DNA-binding protein 0.0399 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1506 0.1506
Schistosoma mansoni tar DNA-binding protein 0.0399 1 1
Treponema pallidum DNA ligase (lig) 0.001 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0069 0.1506 0.1506
Trypanosoma cruzi PAB1-binding protein , putative 0.0105 0.2451 1
Schistosoma mansoni tar DNA-binding protein 0.0399 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0069 0.1506 0.1506
Schistosoma mansoni hypothetical protein 0.0069 0.1506 0.1506
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0 0.5
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0399 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0105 0.2451 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0033 0.0581 0.2371
Leishmania major hypothetical protein, conserved 0.0105 0.2451 1
Loa Loa (eye worm) TAR-binding protein 0.0399 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0069 0.1506 0.1506
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0033 0.0581 0.0581
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0581 0.2371
Loa Loa (eye worm) latrophilin receptor protein 2 0.0069 0.1506 0.1506
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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