Detailed information for compound 1401865

Basic information

Technical information
  • TDR Targets ID: 1401865
  • Name: 2-ethyl-N-(pyridin-3-ylmethyl)butanamide
  • MW: 206.284 | Formula: C12H18N2O
  • H donors: 1 H acceptors: 2 LogP: 1.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)NCc1cccnc1)CC
  • InChi: 1S/C12H18N2O/c1-3-11(4-2)12(15)14-9-10-6-5-7-13-8-10/h5-8,11H,3-4,9H2,1-2H3,(H,14,15)
  • InChiKey: KXHDWIMDZWKSAU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-ethyl-N-(3-pyridylmethyl)butanamide
  • 2-ethyl-N-(3-pyridylmethyl)butyramide
  • ZINC00341790
  • 2-ethyl-N-(3-pyridinylmethyl)butanamide
  • MLS000700832
  • SMR000226015
  • AG-670/36670012

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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 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 mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0118 0.7107 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0007 0.0161 0.0161
Brugia malayi nuclear hormone receptor 0.0007 0.0161 0.0227
Onchocerca volvulus 0.0017 0.0737 0.1955
Loa Loa (eye worm) hypothetical protein 0.0007 0.0161 0.0227
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0007 0.0161 0.0227
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.0007 0.0161 0.0227
Loa Loa (eye worm) hypothetical protein 0.0007 0.0161 0.0227
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0007 0.0161 0.0227
Onchocerca volvulus 0.0065 0.3771 1
Leishmania major carbonic anhydrase-like protein 0.0118 0.7107 1
Onchocerca volvulus 0.0007 0.0161 0.0427
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0836 0.1177
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0836 0.5
Schistosoma mansoni gliotactin 0.0017 0.0737 0.0737
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0836 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.1383 0.1945
Onchocerca volvulus Bile acid receptor homolog 0.0007 0.0161 0.0427
Brugia malayi photoreceptor-specific nuclear receptor 0.0007 0.0161 0.0227
Schistosoma mansoni cpg binding protein 0.0035 0.1876 0.1876
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0118 0.7107 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0161 0.0227
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0118 0.7107 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0235 0.0235
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0235 0.0235
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0007 0.0161 0.0161
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0007 0.0161 0.0227
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.0161 0.0161
Echinococcus multilocularis FTZ F1 alpha 0.0007 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0017 0.0737 0.1037
Schistosoma mansoni hypothetical protein 0.0067 0.3914 0.3914
Echinococcus granulosus ecdysone induced protein 78C 0.0007 0.0161 0.0161
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0017 0.0737 0.8476
Brugia malayi Steroid receptor seven-up type 2 0.0007 0.0161 0.0227
Echinococcus multilocularis para nitrobenzyl esterase 0.0017 0.0737 0.0737
Echinococcus granulosus jun protein 0.0083 0.4887 0.4887
Schistosoma mansoni acetylcholinesterase 0.0017 0.0737 0.0737
Echinococcus granulosus carbonic anhydrase 0.0027 0.1383 0.1383
Schistosoma mansoni RAR-like nuclear receptor 0.0007 0.0161 0.0161
Echinococcus granulosus BC026374 protein S09 family 0.0017 0.0737 0.0737
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0836 0.0122
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.0161 0.0161
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.0161 0.0161
Onchocerca volvulus 0.0035 0.1876 0.4974
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0007 0.0161 0.0227
Onchocerca volvulus 0.0017 0.0737 0.1955
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0017 0.0737 0.0737
Loa Loa (eye worm) carbonic anhydrase 3 0.0118 0.7107 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0007 0.0161 0.0161
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0007 0.0161 0.0161
Toxoplasma gondii hypothetical protein 0.0027 0.1383 0.1825
Loa Loa (eye worm) hypothetical protein 0.0017 0.0737 0.1037
Schistosoma mansoni steroid hormone receptor ad4bp 0.0007 0.0161 0.0161
Brugia malayi Carboxylesterase family protein 0.0017 0.0737 0.1037
Trypanosoma brucei carbonic anhydrase-like protein 0.0118 0.7107 1
Brugia malayi hypothetical protein 0.0043 0.2428 0.3416
Echinococcus multilocularis acetylcholinesterase 0.0017 0.0737 0.0737
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0007 0.0161 0.0227
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0007 0.0161 0.0227
Schistosoma mansoni hypothetical protein 0.0043 0.2428 0.2428
Onchocerca volvulus 0.0017 0.0737 0.1955
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0007 0.0161 0.0161
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0027 0.1383 0.1945
Brugia malayi Carboxylesterase family protein 0.0017 0.0737 0.1037
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0836 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0007 0.0161 0.0227
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2428 0.2428
Schistosoma mansoni nuclear hormone receptor 0.0007 0.0161 0.0161
Onchocerca volvulus 0.0017 0.0737 0.1955
Loa Loa (eye worm) hypothetical protein 0.0017 0.0737 0.1037
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0017 0.0737 0.0737
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0007 0.0161 0.0161
Brugia malayi steroid hormone receptor 0.0007 0.0161 0.0227
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0005 0.0005
Trichomonas vaginalis spcc417.12 protein, putative 0.0017 0.0737 0.8476
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.0027 0.1383 0.1945
Loa Loa (eye worm) hypothetical protein 0.0017 0.0737 0.1037
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.1383 0.1383
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0368 0.0517
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0007 0.0161 0.0161
Echinococcus granulosus carbonic anhydrase 0.0027 0.1383 0.1383
Echinococcus granulosus FTZ F1 alpha 0.0007 0.0161 0.0161
Brugia malayi Carboxylesterase family protein 0.0017 0.0737 0.1037
Echinococcus multilocularis ecdysone induced protein 78C 0.0007 0.0161 0.0161
Entamoeba histolytica hypothetical protein 0.0043 0.2428 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0235 0.0235
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.4324 0.4324
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.1383 0.1945
Loa Loa (eye worm) acetylcholinesterase 1 0.0017 0.0737 0.1037
Echinococcus granulosus acetylcholinesterase 0.0017 0.0737 0.0737
Schistosoma mansoni neuroligin 3 (S09 family) 0.0017 0.0737 0.0737
Loa Loa (eye worm) hypothetical protein 0.0017 0.0737 0.1037
Echinococcus multilocularis cpg binding protein 0.0037 0.2 0.2
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0007 0.0161 0.0227
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0836 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.3829 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0007 0.0161 0.0161
Schistosoma mansoni thyroid hormone receptor 0.0007 0.0161 0.0161
Loa Loa (eye worm) carboxylesterase 0.0017 0.0737 0.1037
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0083 0.4887 0.4887
Schistosoma mansoni jun-related protein 0.0067 0.3914 0.3914
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0368 0.0368
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0007 0.0161 0.0227
Brugia malayi CXXC zinc finger family protein 0.0035 0.1876 0.264
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0007 0.0161 0.0161
Schistosoma mansoni retinoic acid receptor RXR 0.0007 0.0161 0.0161
Echinococcus multilocularis carbonic anhydrase 0.0027 0.1383 0.1383
Echinococcus multilocularis thyroid hormone receptor alpha 0.0007 0.0161 0.0161
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0007 0.0161 0.0227
Echinococcus multilocularis neuroligin 0.0017 0.0737 0.0737
Plasmodium falciparum carbonic anhydrase 0.0027 0.1383 1
Echinococcus multilocularis jun protein 0.0083 0.4887 0.4887
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0118 0.7107 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0836 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.0027 0.1383 0.1945
Schistosoma mansoni carbonic anhydrase 0.0027 0.1383 0.1383
Loa Loa (eye worm) hypothetical protein 0.0007 0.0161 0.0227
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0027 0.1383 0.1945
Entamoeba histolytica hypothetical protein 0.0043 0.2428 1
Echinococcus granulosus carboxylesterase 5A 0.0017 0.0737 0.0737
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.1383 0.1383
Schistosoma mansoni BC026374 protein (S09 family) 0.0017 0.0737 0.0737
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2428 0.2428
Brugia malayi Carboxylesterase family protein 0.0017 0.0737 0.1037
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0007 0.0161 0.0161
Echinococcus multilocularis carbonic anhydrase 0.0027 0.1383 0.1383
Brugia malayi bZIP transcription factor family protein 0.0083 0.4887 0.6877
Echinococcus granulosus carbonic anhydrase II 0.0118 0.7107 0.7107
Echinococcus multilocularis carbonic anhydrase II 0.0118 0.7107 0.7107
Mycobacterium tuberculosis Carboxylesterase LipT 0.0146 0.8862 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0007 0.0161 0.0227
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0027 0.1383 0.1945
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0368 0.0368
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0017 0.0737 0.0737
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.1383 0.1945
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0118 0.7107 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0007 0.0161 0.0161
Echinococcus granulosus carbonic anhydrase 0.0027 0.1383 0.1383
Brugia malayi hypothetical protein 0.0065 0.3771 0.5307
Echinococcus multilocularis acetylcholinesterase 0.0017 0.0737 0.0737
Schistosoma mansoni cpg binding protein 0.0037 0.2 0.2
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0007 0.0161 0.0227
Brugia malayi ecdysteroid receptor 0.0007 0.0161 0.0227
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0007 0.0161 0.0227
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1876 0.264
Loa Loa (eye worm) hypothetical protein 0.0027 0.1383 0.1945
Loa Loa (eye worm) hypothetical protein 0.0017 0.0737 0.1037
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.1383 0.1383
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0007 0.0161 0.0227
Loa Loa (eye worm) hypothetical protein 0.0007 0.0161 0.0227
Schistosoma mansoni ap endonuclease 0.0018 0.0836 0.0836
Echinococcus granulosus cpg binding protein 0.0037 0.2 0.2
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0007 0.0161 0.0227
Schistosoma mansoni hypothetical protein 0.0027 0.1383 0.1383
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2428 0.2428
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0118 0.7107 0.7107
Loa Loa (eye worm) carboxylesterase 0.0017 0.0737 0.1037
Loa Loa (eye worm) hypothetical protein 0.0017 0.0737 0.1037
Loa Loa (eye worm) hypothetical protein 0.0007 0.0161 0.0227
Entamoeba histolytica hypothetical protein 0.0043 0.2428 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0007 0.0161 0.0161
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0007 0.0161 0.0227
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0235 0.0235
Schistosoma mansoni ap endonuclease 0.0018 0.0836 0.0836
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0007 0.0161 0.0227
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0836 0.5
Brugia malayi nuclear receptor NHR-88 0.0007 0.0161 0.0227
Echinococcus granulosus acetylcholinesterase 0.0017 0.0737 0.0737
Brugia malayi Carboxylesterase family protein 0.0017 0.0737 0.1037
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0007 0.0161 0.0161
Schistosoma mansoni cpg binding protein 0.0037 0.2 0.2
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.0161 0.0161
Mycobacterium ulcerans carboxylesterase, LipT 0.0146 0.8862 1
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0359 0.0505
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0083 0.4887 0.4887
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0007 0.0161 0.0427
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0017 0.0737 0.0737
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0007 0.0161 0.0227
Loa Loa (eye worm) hypothetical protein 0.0017 0.0737 0.1037
Loa Loa (eye worm) carboxylesterase 0.0017 0.0737 0.1037
Echinococcus multilocularis carboxylesterase 5A 0.0017 0.0737 0.0737
Echinococcus granulosus para nitrobenzyl esterase 0.0017 0.0737 0.0737
Brugia malayi Nuclear hormone receptor-like 1 0.0007 0.0161 0.0227
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0007 0.0161 0.0161
Echinococcus granulosus neuroligin 0.0017 0.0737 0.0737
Brugia malayi hypothetical protein 0.0017 0.0737 0.1037
Entamoeba histolytica hypothetical protein 0.0043 0.2428 1
Brugia malayi Carboxylesterase family protein 0.0017 0.0737 0.1037
Onchocerca volvulus Protein ultraspiracle homolog 0.0007 0.0161 0.0427
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0017 0.0737 0.0737
Loa Loa (eye worm) steroid hormone receptor 0.0007 0.0161 0.0227
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0836 0.1177
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0007 0.0161 0.0227
Loa Loa (eye worm) hypothetical protein 0.0007 0.0161 0.0227
Echinococcus multilocularis BC026374 protein (S09 family) 0.0017 0.0737 0.0737
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0007 0.0161 0.0227
Echinococcus multilocularis carbonic anhydrase 0.0027 0.1383 0.1383
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0118 0.7107 0.7107
Loa Loa (eye worm) hypothetical protein 0.008 0.4745 0.6676
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0007 0.0161 0.0161
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0017 0.0737 0.0737
Schistosoma mansoni thyroid hormone receptor 0.0007 0.0161 0.0161
Onchocerca volvulus 0.0017 0.0737 0.1955
Schistosoma mansoni coup transcription factor 0.0007 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0017 0.0737 0.1037

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 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) 3.6626 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) 11.6891 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] 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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