Detailed information for compound 1422565

Basic information

Technical information
  • TDR Targets ID: 1422565
  • Name: 2-[1-[(2-ethoxyphenyl)methyl]-4-[(E)-3-(4-met hoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol
  • MW: 410.549 | Formula: C25H34N2O3
  • H donors: 1 H acceptors: 1 LogP: 3.75 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CN(C/C=C/c2ccc(cc2)OC)CCN1Cc1ccccc1OCC
  • InChi: 1S/C25H34N2O3/c1-3-30-25-9-5-4-8-22(25)19-27-17-16-26(20-23(27)14-18-28)15-6-7-21-10-12-24(29-2)13-11-21/h4-13,23,28H,3,14-20H2,1-2H3/b7-6+
  • InChiKey: XUWLTMUIQIJSIZ-VOTSOKGWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-[(2-ethoxyphenyl)methyl]-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-piperazinyl]ethanol
  • 2-[1-(2-ethoxybenzyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol
  • 2-{1-(2-ethoxybenzyl)-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethanol
  • MLS000732784
  • SMR000316144

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0182 0.0182
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.003 0.003
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0182 0.0182
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.013 0.2515 0.2515
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0071 0.0086
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0014 0.5
Schistosoma mansoni dep domain containing protein 0.0009 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.013 0.2515 0.3043
Schistosoma mansoni smad1 5 8 and 0.0016 0.0182 0.0182
Schistosoma mansoni hypothetical protein 0.0205 0.4057 0.4057
Brugia malayi latrophilin 2 splice variant baaae 0.028 0.5603 0.678
Echinococcus multilocularis smad 0.0016 0.0182 0.0182
Schistosoma mansoni hypothetical protein 0.0034 0.0556 0.0556
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.142 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0606 0.0606
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0032 0.0032
Brugia malayi DIX domain containing protein 0.0009 0.0032 0.0039
Schistosoma mansoni hypothetical protein 0.013 0.2515 0.2515
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0409 0.8265 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.013 0.2515 0.3043
Brugia malayi N-terminal motif family protein 0.0177 0.3488 0.422
Loa Loa (eye worm) transcription factor SMAD2 0.0235 0.4678 0.5659
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0009 0.0032 0.0039
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0032 0.0032
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0032 0.0092
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.142 0.5
Echinococcus granulosus geminin 0.0205 0.4057 0.4057
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.142 0.5
Echinococcus multilocularis Smad4 0.0016 0.0182 0.0182
Brugia malayi RNA binding protein 0.0129 0.2502 0.3027
Echinococcus multilocularis geminin 0.0205 0.4057 0.4057
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0032 0.0032
Loa Loa (eye worm) RNA binding protein 0.0129 0.2502 0.3027
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0014 0.5
Onchocerca volvulus 0.0035 0.0566 0.1621
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.003 0.003
Plasmodium vivax ataxin-2 like protein, putative 0.0076 0.142 0.5
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2502 0.2502
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0014 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.013 0.2515 0.2515
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0032 0.0039
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0014 0.5
Schistosoma mansoni hypothetical protein 0.0494 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0409 0.8265 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0042
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.142 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.0566 0.0684
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0182 0.0182
Leishmania major hypothetical protein, conserved 0.0076 0.142 0.5
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0032 0.0039
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0014 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0076 0.142 1
Schistosoma mansoni dishevelled 0.0009 0.0032 0.0032
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.2502 0.3027
Loa Loa (eye worm) hypothetical protein 0.0177 0.3488 0.422
Echinococcus multilocularis tar DNA binding protein 0.0129 0.2502 0.2502
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0409 0.8265 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0034 0.0556 0.0556
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.013 0.2515 0.2515
Loa Loa (eye worm) hypothetical protein 0.0409 0.8265 1
Schistosoma mansoni cpg binding protein 0.0037 0.0606 0.0606
Brugia malayi Latrophilin receptor protein 2 0.013 0.2515 0.3043
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0014 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0014 0.5
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2502 0.2502
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0032 0.0032
Schistosoma mansoni smad 0.0016 0.0182 0.0182
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0032 0.0032
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2502 0.2502
Echinococcus granulosus cpg binding protein 0.0037 0.0606 0.0606
Schistosoma mansoni cpg binding protein 0.0035 0.0566 0.0566
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0074 0.0074
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0566 0.0684
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0014 0.5
Echinococcus granulosus GPCR family 2 0.013 0.2515 0.2515
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0032 0.0032
Schistosoma mansoni Smad4 0.0016 0.0182 0.0182
Onchocerca volvulus 0.0009 0.0032 0.0092
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1364 0.1364
Brugia malayi hypothetical protein 0.0009 0.0032 0.0039
Loa Loa (eye worm) MH2 domain-containing protein 0.0235 0.4678 0.5659
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0177 0.3488 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0014 0.5
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0032 0.0039
Schistosoma mansoni hypothetical protein 0.013 0.2515 0.2515
Echinococcus multilocularis GPCR, family 2 0.013 0.2515 0.2515
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0014 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.003 0.003
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0014 0.5
Brugia malayi hypothetical protein 0.0049 0.0865 0.1046
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0074 0.0074
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0032 0.0032
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1203 0.8433
Brugia malayi TAR-binding protein 0.0129 0.2502 0.3027
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0182 0.0182
Echinococcus granulosus tar DNA binding protein 0.0129 0.2502 0.2502
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0014 0.5
Loa Loa (eye worm) Smad1 0.0016 0.0182 0.022
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0014 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.003 0.003
Schistosoma mansoni hypothetical protein 0.028 0.5603 0.5603
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0182 0.0182
Loa Loa (eye worm) TAR-binding protein 0.0129 0.2502 0.3027
Loa Loa (eye worm) hypothetical protein 0.0009 0.0032 0.0039
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.013 0.2515 0.3043
Brugia malayi MH1 domain containing protein 0.0009 0.0035 0.0042
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2502 0.2502
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0014 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0076 0.142 0.1719
Brugia malayi MH1 domain containing protein 0.0016 0.0182 0.022
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0182 0.022
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0032 0.0032
Schistosoma mansoni cpg binding protein 0.0037 0.0606 0.0606
Loa Loa (eye worm) nuclear factor I 0.0009 0.0035 0.0042
Loa Loa (eye worm) hypothetical protein 0.0009 0.0032 0.0039
Brugia malayi MH2 domain containing protein 0.0016 0.0182 0.022
Brugia malayi hypothetical protein 0.0076 0.142 0.1719
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0032 0.0039
Schistosoma mansoni dishevelled 0.0009 0.0032 0.0032
Schistosoma mansoni smad1 5 8 and 0.0016 0.0182 0.0182
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0034 0.0556 0.0556
Schistosoma mansoni hypothetical protein 0.0205 0.4057 0.4057
Trypanosoma brucei PAB1-binding protein , putative 0.0076 0.142 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0032 0.0032
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0032 0.0032
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0032 0.0039
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.2502 0.3027
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0182 0.022
Schistosoma mansoni hypothetical protein 0.013 0.2515 0.2515
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Brugia malayi MH2 domain containing protein 0.0235 0.4678 0.5659
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0074 0.0089
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0032 0.0032
Brugia malayi MH1 domain containing protein 0.0016 0.0182 0.022
Brugia malayi MH1 domain containing protein 0.0009 0.0035 0.0042
Brugia malayi hypothetical protein 0.0009 0.0032 0.0039
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0014 0.5
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2502 0.2502
Echinococcus granulosus Smad4 0.0016 0.0182 0.0182
Schistosoma mansoni hypothetical protein 0.013 0.2515 0.2515
Loa Loa (eye worm) hypothetical protein 0.028 0.5603 0.678
Brugia malayi Smad1 0.0016 0.0182 0.022
Echinococcus granulosus smad 0.0016 0.0182 0.0182
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0014 0.5
Schistosoma mansoni smad1 5 8 and 0.0016 0.0182 0.0182
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.013 0.2515 0.2515
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0014 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0032 0.0032
Brugia malayi MH2 domain containing protein 0.0016 0.0182 0.022
Trichomonas vaginalis helicase, putative 0.0008 0.0014 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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