Detailed information for compound 1318340

Basic information

Technical information
  • TDR Targets ID: 1318340
  • Name: ethyl N-[2-[(6-nitro-1H-benzimidazol-2-yl)sul fanyl]acetyl]carbamate
  • MW: 324.312 | Formula: C12H12N4O5S
  • H donors: 2 H acceptors: 5 LogP: 2.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)NC(=O)CSc1nc2c([nH]1)ccc(c2)[N+](=O)[O-]
  • InChi: 1S/C12H12N4O5S/c1-2-21-12(18)15-10(17)6-22-11-13-8-4-3-7(16(19)20)5-9(8)14-11/h3-5H,2,6H2,1H3,(H,13,14)(H,15,17,18)
  • InChiKey: UCMTXIBLYIVYFF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[(6-nitro-1H-benzimidazol-2-yl)thio]-1-oxoethyl]carbamic acid ethyl ester
  • N-[2-[(6-nitro-1H-benzimidazol-2-yl)thio]acetyl]carbamic acid ethyl ester
  • ethyl N-[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanoyl]carbamate
  • SMR000295053
  • MLS000624832
  • ZINC02863330
  • ethyl {[(5-nitro-1H-benzimidazol-2-yl)thio]acetyl}carbamate
  • STK233192

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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 ap endonuclease, putative 0.002 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0063 0.2633 0.2633
Brugia malayi TAR-binding protein 0.0063 0.2633 0.2633
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Toxoplasma gondii exonuclease III APE 0.002 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2633 1
Brugia malayi RNA binding protein 0.0063 0.2633 0.2633
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus tar DNA binding protein 0.0063 0.2633 0.2633
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2633 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.2633 0.2633
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0 0.5
Echinococcus granulosus muscleblind protein 0.018 1 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.2633 0.2633
Echinococcus multilocularis tar DNA binding protein 0.0063 0.2633 0.2633
Echinococcus multilocularis muscleblind protein 0.018 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2633 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2633 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2633 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.2633 0.2633

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 6.5733 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
Potency (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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
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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