Detailed information for compound 1451342

Basic information

Technical information
  • TDR Targets ID: 1451342
  • Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxy propylamino)-1-(4-methylphenyl)-2-oxoethyl]py ridine-2-carboxamide
  • MW: 489.563 | Formula: C28H31N3O5
  • H donors: 1 H acceptors: 3 LogP: 3.93 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOCCCNC(=O)C(N(C(=O)c1ccccn1)Cc1ccc2c(c1)OCO2)c1ccc(cc1)C
  • InChi: 1S/C28H31N3O5/c1-3-34-16-6-15-30-27(32)26(22-11-8-20(2)9-12-22)31(28(33)23-7-4-5-14-29-23)18-21-10-13-24-25(17-21)36-19-35-24/h4-5,7-14,17,26H,3,6,15-16,18-19H2,1-2H3,(H,30,32)
  • InChiKey: DYLOCWDUJHAGHB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxo-ethyl]pyridine-2-carboxamide
  • N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-pyridinecarboxamide
  • N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-2-keto-1-(4-methylphenyl)ethyl]picolinamide
  • SMR000308076
  • STK142430
  • MLS000729799
  • N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0909 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0909 0.0909
Trypanosoma brucei unspecified product 0.0019 0.0909 0.0317
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0768 0.1472
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0033 0.5214 1
Echinococcus multilocularis dna polymerase eta 0.0019 0.0909 0.1743
Loa Loa (eye worm) hepatopoietin HPO2 0.0033 0.5214 0.5214
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Schistosoma mansoni hypothetical protein 0.0034 0.5371 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0768 0.1472
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0033 0.5214 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0768 0.0768
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0909 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0909 0.0317
Schistosoma mansoni ap endonuclease 0.0018 0.0768 0.1429
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0768 0.0768
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0.5214 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0909 0.1692
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0909 0.0317
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0033 0.5214 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0909 0.0909
Schistosoma mansoni DNA polymerase eta 0.0019 0.0909 0.1692
Loa Loa (eye worm) hypothetical protein 0.0049 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0909 0.1692
Schistosoma mansoni ap endonuclease 0.0018 0.0768 0.1429
Leishmania major DNA polymerase eta, putative 0.0019 0.0909 0.0317
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0909 0.1743
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Echinococcus granulosus dna polymerase eta 0.0019 0.0909 0.1743
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0909 0.1743
Echinococcus granulosus dna polymerase kappa 0.0019 0.0909 0.1743
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0033 0.5214 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0909 0.1743
Brugia malayi Augmenter of liver regeneration 0.0033 0.5214 0.5214
Leishmania major hypothetical protein, conserved 0.0033 0.5214 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0909 0.0317
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0909 1
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0.5214 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0909 0.0317
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0768 0.5
Leishmania major DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Loa Loa (eye worm) hypothetical protein 0.0019 0.0909 0.0909
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0033 0.5214 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Loa Loa (eye worm) hypothetical protein 0.0034 0.5371 0.5371
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0909 0.0317
Toxoplasma gondii Erv1 / Alr family protein 0.0033 0.5214 1
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0033 0.5214 1
Toxoplasma gondii Erv1 / Alr family protein 0.0033 0.5214 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0909 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.5371 0.5371
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0909 1
Giardia lamblia DINP protein human, muc B family 0.0019 0.0909 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0909 0.0317
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0768 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0909 0.0317
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0909 0.0909
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0909 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0909 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0909 0.0317

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 28.1838 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
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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

Species name Source Reference Is orphan
Homo sapiens 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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