Detailed information for compound 1457828

Basic information

Technical information
  • TDR Targets ID: 1457828
  • Name: N-(ethylcarbamoyl)-2-[1-(2-methylpropyl)benzi midazol-2-yl]sulfanylpropanamide
  • MW: 348.463 | Formula: C17H24N4O2S
  • H donors: 2 H acceptors: 3 LogP: 3.82 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)NC(=O)C(Sc1nc2c(n1CC(C)C)cccc2)C
  • InChi: 1S/C17H24N4O2S/c1-5-18-16(23)20-15(22)12(4)24-17-19-13-8-6-7-9-14(13)21(17)10-11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H2,18,20,22,23)
  • InChiKey: UTFQXBYKOKPXKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(ethylcarbamoyl)-2-(1-isobutylbenzimidazol-2-yl)sulfanyl-propanamide
  • N-(ethylcarbamoyl)-2-[(1-isobutyl-2-benzimidazolyl)thio]propanamide
  • N-(ethylcarbamoyl)-2-[(1-isobutylbenzimidazol-2-yl)thio]propionamide
  • N-(ethylcarbamoyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-propanamide
  • T5456885
  • MLS000567155
  • SMR000153948

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.089 0.089
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5929 1
Entamoeba histolytica hypothetical protein 0.0043 0.5929 1
Entamoeba histolytica hypothetical protein 0.0043 0.5929 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.089 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.089 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.089 0.1501
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.089 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.089 0.1501
Schistosoma mansoni hypothetical protein 0.0043 0.5929 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.089 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.089 0.1501
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.089 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.089 0.5
Brugia malayi hypothetical protein 0.0043 0.5929 0.5929
Schistosoma mansoni hypothetical protein 0.0041 0.5371 0.906
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.089 0.5
Toxoplasma gondii exonuclease III APE 0.0023 0.089 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.089 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5929 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5929 1
Entamoeba histolytica hypothetical protein 0.0043 0.5929 1
Entamoeba histolytica hypothetical protein 0.0043 0.5929 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.5371 0.5371
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.089 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.089 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.089 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.089 0.1501
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5371 0.5371
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.089 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.089 0.089
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.089 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 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) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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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