Detailed information for compound 1397824

Basic information

Technical information
  • TDR Targets ID: 1397824
  • Name: 1-[2-[2-(2,3-dimethylphenoxy)ethoxy]ethyl]pip erazine; oxalic acid
  • MW: 368.425 | Formula: C18H28N2O6
  • H donors: 3 H acceptors: 4 LogP: -2.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.Cc1cccc(c1C)OCCOCCN1CCNCC1
  • InChi: 1S/C16H26N2O2.C2H2O4/c1-14-4-3-5-16(15(14)2)20-13-12-19-11-10-18-8-6-17-7-9-18;3-1(4)2(5)6/h3-5,17H,6-13H2,1-2H3;(H,3,4)(H,5,6)
  • InChiKey: AIJGQLPWWHVFPE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[2-(2,3-dimethylphenoxy)ethoxy]ethyl]piperazine; ethanedioic acid
  • 1-{2-[2-(2,3-dimethylphenoxy)ethoxy]ethyl}piperazine
  • MLS000699664
  • SMR000225928

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi beta-lactamase 0.0072 0.0681 0.2211
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0051 0.0167 0.0541
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0051 0.0167 0.0541
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0072 0.0681 0.2211
Loa Loa (eye worm) hypothetical protein 0.0072 0.0681 0.2567
Loa Loa (eye worm) hypothetical protein 0.0072 0.0681 0.2567
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.028 0.091
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.1771 0.575
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0051 0.0167 0.0541
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.1677 0.5445
Loa Loa (eye worm) beta-lactamase 0.0072 0.0681 0.2567
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0051 0.0167 0.0541
Loa Loa (eye worm) hypothetical protein 0.0072 0.0681 0.2567
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0051 0.0167 0.0541
Loa Loa (eye worm) hypothetical protein 0.0072 0.0681 0.2567
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0681 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.028 0.0707
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.028 0.091
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.1677 0.5445
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.028 0.0707
Loa Loa (eye worm) peptidase family M1 containing protein 0.0139 0.2292 0.864
Loa Loa (eye worm) hypothetical protein 0.0074 0.0722 0.2723
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0681 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0051 0.0167 0.0541
Onchocerca volvulus 0.0072 0.0681 0.1765
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0072 0.0681 0.2567
Mycobacterium ulcerans esterase/lipase LipP 0.0072 0.0681 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0681 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.028 0.091
Echinococcus granulosus aminopeptidase N 0.0172 0.308 1
Mycobacterium ulcerans lipase LipD 0.0072 0.0681 1
Brugia malayi beta-lactamase family protein 0.0072 0.0681 0.2211
Trypanosoma brucei hypothetical protein, conserved 0.0072 0.0681 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.0816 0.265
Echinococcus multilocularis beta LACTamase domain containing family member 0.0072 0.0681 0.2211
Schistosoma mansoni transient receptor potential channel 0.0117 0.1771 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.028 0.091
Toxoplasma gondii ABC1 family protein 0.0072 0.0681 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.028 0.1056
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0051 0.0167 0.0541
Schistosoma mansoni transient receptor potential channel 0.0078 0.0816 0.405
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.1771 1
Trichomonas vaginalis esterase, putative 0.0072 0.0681 1
Mycobacterium leprae conserved hypothetical protein 0.0072 0.0681 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0051 0.0167 0.0541
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0681 1
Entamoeba histolytica aminopeptidase, putative 0.0051 0.0167 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.0816 0.265
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0051 0.0167 0.0541
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0681 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0681 0.3205
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0072 0.0681 1
Brugia malayi Peptidase family M1 containing protein 0.0051 0.0167 0.0541
Echinococcus granulosus beta LACTamase domain containing family member 0.0072 0.0681 0.2211
Onchocerca volvulus 0.0072 0.0681 0.1765
Loa Loa (eye worm) hypothetical protein 0.0121 0.1864 0.7029
Schistosoma mansoni transient receptor potential channel 0.0078 0.0816 0.405
Mycobacterium leprae Probable lipase LipE 0.0072 0.0681 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0681 1
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.0816 0.265
Plasmodium vivax hypothetical protein, conserved 0.0072 0.0681 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.0816 0.265
Loa Loa (eye worm) hypothetical protein 0.0117 0.1771 0.6676
Loa Loa (eye worm) aminopeptidase N 0.0051 0.0167 0.0628
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.028 0.091
Brugia malayi Peptidase family M1 containing protein 0.0172 0.308 1
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.1771 0.575
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0681 1
Onchocerca volvulus 0.0172 0.308 1
Brugia malayi beta-lactamase family protein 0.0072 0.0681 0.2211
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0051 0.0167 0.0541
Echinococcus multilocularis aminopeptidase N 0.0172 0.308 1
Onchocerca volvulus 0.0072 0.0681 0.1765
Loa Loa (eye worm) hypothetical protein 0.0072 0.0681 0.2567
Loa Loa (eye worm) hypothetical protein 0.0072 0.0681 0.2567
Leishmania major hypothetical protein, conserved 0.0072 0.0681 1
Brugia malayi hypothetical protein 0.0051 0.0167 0.0541
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.028 0.0707
Mycobacterium ulcerans beta-lactamase 0.0072 0.0681 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.2652 1
Mycobacterium ulcerans hypothetical protein 0.0072 0.0681 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0681 0.3205

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 1.188 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259] ChEMBL. No reference
Potency (functional) 1.5849 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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
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

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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