Detailed information for compound 1315421

Basic information

Technical information
  • TDR Targets ID: 1315421
  • Name: N-[3-[[2-(3-methylphenoxy)acetyl]amino]propyl ]pyridine-3-carboxamide
  • MW: 327.378 | Formula: C18H21N3O3
  • H donors: 2 H acceptors: 3 LogP: 1.86 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COc1cccc(c1)C)NCCCNC(=O)c1cccnc1
  • InChi: 1S/C18H21N3O3/c1-14-5-2-7-16(11-14)24-13-17(22)20-9-4-10-21-18(23)15-6-3-8-19-12-15/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,20,22)(H,21,23)
  • InChiKey: UEFBISUQBVAOPP-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[3-[[2-(3-methylphenoxy)-1-oxoethyl]amino]propyl]-3-pyridinecarboxamide
  • N-[3-[[2-(3-methylphenoxy)acetyl]amino]propyl]nicotinamide
  • N-[3-[2-(3-methylphenoxy)ethanoylamino]propyl]pyridine-3-carboxamide
  • N-[3-(2-m-Tolyloxy-acetylamino)-propyl]-nicotinamide
  • ZINC04487404
  • ST064008
  • BAS 11412599

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
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
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057

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
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.2157 0.3004
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0607
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5665 1
Brugia malayi hypothetical protein 0.0043 0.5665 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0607
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8869 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Schistosoma mansoni cpg binding protein 0.0035 0.4403 0.4403
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.2157 0.2157
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2157 0.3004
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2157 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.2157 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2157 0.3004
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.2157 0.3004
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4403 0.7332
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2157 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.2157 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.2157 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0651 0.0651
Brugia malayi Isocitrate dehydrogenase 0.0019 0.2157 0.2583
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4403 1
Onchocerca volvulus 0.0035 0.4403 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5665 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2157 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni hypothetical protein 0.0043 0.5665 0.5665
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5665 0.5665
Trichomonas vaginalis helicase, putative 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.2157 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4688 0.8051
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2157 0.3004
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.2157 0.5
Brugia malayi isocitrate dehydrogenase 0.0019 0.2157 0.2583
Echinococcus granulosus cpg binding protein 0.0037 0.4688 0.8051
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.2157 0.3486
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.2157 0.3004
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 14.581 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

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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