Detailed information for compound 324545

Basic information

Technical information
  • TDR Targets ID: 324545
  • Name: N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propy l]-4-nitrobenzamide
  • MW: 387.43 | Formula: C20H25N3O5
  • H donors: 2 H acceptors: 3 LogP: 2.85 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)CCNCCCNC(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C20H25N3O5/c1-27-18-9-4-15(14-19(18)28-2)10-13-21-11-3-12-22-20(24)16-5-7-17(8-6-16)23(25)26/h4-9,14,21H,3,10-13H2,1-2H3,(H,22,24)
  • InChiKey: XEAKAKKNLOUHDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-nitro-benzamide
  • N-[3-(homoveratrylamino)propyl]-4-nitro-benzamide
  • (N-(3-((2-(3,4-dimethoxyphenyl)ethyl)ethyl)amino)propyl) -4-nitrobenzamide hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
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 potassium:sodium hyperpolarization activated 0.0009 0.0053 0.0053
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0558 0.9958 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0053 0.0053
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0077 0.1279 0.1284
Schistosoma mansoni hypothetical protein 0.0077 0.1279 0.1279
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0077 0.1279 0.1284
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0077 0.1279 0.1284
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0077 0.1279 0.1283
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.1279 0.1284
Leishmania major fk506-binding protein 1-like protein 0.0558 0.9958 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0558 0.9958 1
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0077 0.1279 0.1284
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0053 0.0053
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0561 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0558 0.9958 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0077 0.1279 0.1284
Trichomonas vaginalis fk506-binding protein, putative 0.0558 0.9958 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0077 0.1279 0.1284
Schistosoma mansoni voltage-gated potassium channel 0.0007 0.0021 0.0021
Schistosoma mansoni immunophilin 0.0484 0.8615 0.8615
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0077 0.1279 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0077 0.1279 0.1283
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0561 1 1
Loa Loa (eye worm) FKBP5 protein 0.0558 0.9958 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0077 0.1279 0.1283
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0127 0.0127
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0009 0.0053 0.0053
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0077 0.1279 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0077 0.1279 0.1284
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0077 0.1279 1
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0077 0.1279 0.1284
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0558 0.9958 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0558 0.9958 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0077 0.1279 0.1279
Brugia malayi Cyclic-nucleotide gated cation channel 0.0009 0.0053 0.0053
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0558 0.9958 1
Trypanosoma brucei hypothetical protein, conserved 0.0077 0.1279 0.1284
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0053 0.0053
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.1279 0.1284
Trichomonas vaginalis fk506-binding protein, putative 0.0077 0.1279 0.1284
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0559 0.9968 1
Onchocerca volvulus 0.0077 0.1289 1
Schistosoma mansoni fk506 binding protein 0.0077 0.1279 0.1279
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0697 0.0699
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0644 0.0647
Trichomonas vaginalis immunophilin, putative 0.0558 0.9958 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0561 1 1
Giardia lamblia Hypothetical protein 0.0077 0.1279 0.1284
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0558 0.9958 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0558 0.9958 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0558 0.9958 1
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0009 0.0053 0.0053
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0077 0.1279 0.1284
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0558 0.9958 0.999
Leishmania major peptidylprolyl isomerase-like protein 0.0558 0.9958 1
Trichomonas vaginalis fk506 binding protein, putative 0.0077 0.1279 0.1284
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0558 0.9958 1
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0077 0.1279 0.1284
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0484 0.8615 0.8615
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0644 0.0647
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0558 0.9958 0.9958
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0127 0.0127
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0558 0.9958 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.1279 0.1284
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0039 0.0591 0.0593
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0077 0.1279 0.5
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0053 0.0053
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0697 0.07
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0077 0.1279 0.1284
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0009 0.0053 0.0053
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0077 0.1279 0.1284
Echinococcus multilocularis fk506 binding protein 0.0558 0.9958 0.9958
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0053 0.0053
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0484 0.8615 0.8615
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0077 0.1279 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0053 0.0053
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0053 0.0053
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.0053 0.0053
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0053 0.0053
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0077 0.1279 0.1284
Onchocerca volvulus 0.0077 0.1279 0.9922
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0077 0.1279 0.1284
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0558 0.9958 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0771 0.0771
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0009 0.0053 0.0053
Schistosoma mansoni immunophilin 0.0561 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0053 0.0053
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0053 0.0053
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0079 0.1321 0.1321
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0009 0.0053 0.0053
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0127 0.0127
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0009 0.0053 0.0053
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0077 0.1279 0.1284
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0053 0.0053
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0077 0.1279 0.1284
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type (slyD) 0.0077 0.1279 0.1284
Schistosoma mansoni 60S ribosomal protein L21 0.0007 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0482 0.8583 0.8619
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0697 0.0697
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0558 0.9958 0.9958
Echinococcus multilocularis 0.0077 0.1279 0.1279
Schistosoma mansoni immunophilin 0.0561 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0053 0.0053
Echinococcus granulosus FK506 binding protein 2 0.0077 0.1279 0.1279
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0077 0.1279 0.1284
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0558 0.9958 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0127 0.0127
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0127 0.0127
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0077 0.1279 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0077 0.1279 0.5
Mycobacterium ulcerans hypothetical protein 0.0077 0.1279 0.1284
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0697 0.0697
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0127 0.0127
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0771 0.0771
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0077 0.1279 1
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0077 0.1279 0.1284
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0077 0.1279 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0077 0.1279 0.1284
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.0053 0.0053
Trichomonas vaginalis fk506-binding protein, putative 0.0077 0.1279 0.1284
Treponema pallidum catabolite gene activator 0.0008 0.0042 0.0043
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0558 0.9958 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0127 0.0127
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0558 0.9958 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0053 0.0053

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.42 uM Inhibitory concentration against IKr potassium channel ChEMBL. 15324906
IC50 (binding) = 0.42 uM Inhibitory concentration against IKr potassium channel ChEMBL. 15324906

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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