Detailed information for compound 1404652

Basic information

Technical information
  • TDR Targets ID: 1404652
  • Name: N-(3-butoxypropyl)-3-methyl-4-nitrobenzamide
  • MW: 294.346 | Formula: C15H22N2O4
  • H donors: 1 H acceptors: 3 LogP: 2.85 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOCCCNC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
  • InChi: 1S/C15H22N2O4/c1-3-4-9-21-10-5-8-16-15(18)13-6-7-14(17(19)20)12(2)11-13/h6-7,11H,3-5,8-10H2,1-2H3,(H,16,18)
  • InChiKey: MZAOBGRTFHFKBF-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(3-butoxypropyl)-3-methyl-4-nitro-benzamide
  • MLS000665392
  • SMR000270629
  • ZINC02739672

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0325 0.8695 1
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0325 0.8695 1
Echinococcus granulosus aldo keto reductase 0.0325 0.8695 1
Loa Loa (eye worm) oxidoreductase 0.0325 0.8695 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0325 0.8695 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0325 0.8695 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0325 0.8695 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Onchocerca volvulus 0.0325 0.8695 0.5
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0325 0.8695 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Trypanosoma brucei aldo-keto reductase, putative 0.0325 0.8695 0.7922
Onchocerca volvulus 0.0325 0.8695 0.5
Schistosoma mansoni hypothetical protein 0.0172 0.3713 0.416
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0325 0.8695 1
Leishmania major prostaglandin f synthase, putative 0.0325 0.8695 0.7922
Trichomonas vaginalis aldo/keto reductase, putative 0.0325 0.8695 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Entamoeba histolytica aldose reductase, putative 0.0325 0.8695 0.5
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0325 0.8695 0.7922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0325 0.8695 1
Mycobacterium leprae Possible oxidoreductase 0.0325 0.8695 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Onchocerca volvulus 0.0325 0.8695 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0325 0.8695 1
Loa Loa (eye worm) oxidoreductase 0.0325 0.8695 1
Entamoeba histolytica aldose reductase, putative 0.0325 0.8695 0.5
Entamoeba histolytica alcohol dehydrogenase, putative 0.0325 0.8695 0.5
Toxoplasma gondii aldose reductase, putative 0.0325 0.8695 1
Onchocerca volvulus 0.0325 0.8695 0.5
Leishmania major aldo-keto reductase-like protein 0.0325 0.8695 0.7922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Loa Loa (eye worm) oxidoreductase 0.0325 0.8695 1
Onchocerca volvulus 0.0325 0.8695 0.5
Loa Loa (eye worm) oxidoreductase 0.0325 0.8695 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0325 0.8695 0.5
Brugia malayi NADH-dependent xylose reductase 0.0325 0.8695 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0325 0.8695 1
Mycobacterium ulcerans hypothetical protein 0.0325 0.8695 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0325 0.8695 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Echinococcus granulosus aldo keto reductase 0.0325 0.8695 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0325 0.8695 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0325 0.8695 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.372 0.3643
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Echinococcus multilocularis aldo keto reductase 0.0325 0.8695 1
Schistosoma mansoni aldo-keto reductase 0.0325 0.8695 1
Plasmodium falciparum aldehyde reductase, putative 0.0325 0.8695 0.5
Schistosoma mansoni potassium channel beta 0.0325 0.8695 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0325 0.8695 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Echinococcus granulosus aldo keto reductase 0.0325 0.8695 1
Schistosoma mansoni hypothetical protein 0.0172 0.3713 0.416
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0325 0.8695 0.8679
Echinococcus multilocularis aldo keto reductase 0.0325 0.8695 1
Trypanosoma cruzi aldo-keto reductase 0.0325 0.8695 0.8679
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0325 0.8695 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0325 0.8695 0.5
Echinococcus multilocularis voltage gated potassium channel subunit 0.0325 0.8695 1
Echinococcus multilocularis aldo keto reductase 0.0325 0.8695 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0325 0.8695 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0325 0.8695 0.8679
Trichomonas vaginalis conserved hypothetical protein 0.0325 0.8695 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0325 0.8695 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Onchocerca volvulus 0.0325 0.8695 0.5
Plasmodium falciparum aldo-keto reductase, putative 0.0325 0.8695 0.5
Mycobacterium tuberculosis Conserved protein 0.0325 0.8695 1
Schistosoma mansoni pol-related 0.0325 0.8695 1
Plasmodium vivax aldehyde reductase, putative 0.0325 0.8695 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0325 0.8695 0.7922
Trypanosoma brucei prostaglandin f synthase 0.0325 0.8695 0.7922
Giardia lamblia Aldose reductase 0.0325 0.8695 0.5
Trypanosoma brucei aldo/keto reductase, putative 0.0325 0.8695 0.7922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Loa Loa (eye worm) oxidoreductase 0.0325 0.8695 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0325 0.8695 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0325 0.8695 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0325 0.8695 1
Onchocerca volvulus 0.0325 0.8695 0.5
Loa Loa (eye worm) hypothetical protein 0.0325 0.8695 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0325 0.8695 0.7922
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0325 0.8695 1
Echinococcus granulosus geminin 0.0172 0.3713 0.416
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0325 0.8695 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0325 0.8695 0.5
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0325 0.8695 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Toxoplasma gondii aldo-keto reductase 0.0325 0.8695 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0325 0.8695 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0325 0.8695 1
Schistosoma mansoni aldo-keto reductase 0.0325 0.8695 1
Mycobacterium ulcerans oxidoreductase 0.0325 0.8695 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Echinococcus granulosus hypothetical protein 0.0325 0.8695 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0325 0.8695 1
Giardia lamblia Aldose reductase 0.0325 0.8695 0.5
Echinococcus multilocularis aldo keto reductase 0.0325 0.8695 1
Entamoeba histolytica aldose reductase, putative 0.0325 0.8695 0.5
Echinococcus multilocularis geminin 0.0172 0.3713 0.416
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5
Echinococcus granulosus voltage gated potassium channel subunit 0.0325 0.8695 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0325 0.8695 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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