Detailed information for compound 1481936

Basic information

Technical information
  • TDR Targets ID: 1481936
  • Name: [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl )amino]ethyl] 3-(2-nitrophenyl)prop-2-enoate
  • MW: 382.327 | Formula: C18H14N4O6
  • H donors: 3 H acceptors: 6 LogP: 2.48 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
  • InChi: 1S/C18H14N4O6/c23-16(19-12-6-7-13-14(9-12)21-18(25)20-13)10-28-17(24)8-5-11-3-1-2-4-15(11)22(26)27/h1-9H,10H2,(H,19,23)(H2,20,21,25)/b8-5+
  • InChiKey: HZFRNSCNABRDPT-VMPITWQZSA-N  

Network

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Synonyms

  • 3-(2-nitrophenyl)prop-2-enoic acid [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] ester
  • 3-(2-nitrophenyl)acrylic acid [2-keto-2-[(2-keto-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] ester
  • T5229951
  • ZINC02634507

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521

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
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0047 0.0933 0.043
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.0933 0.0933
Echinococcus multilocularis dna polymerase eta 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.4939 0.4418
Echinococcus granulosus dna polymerase kappa 0.0047 0.0933 0.0933
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0047 0.0933 0.0933
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.0933 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0077 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0933 0.043
Schistosoma mansoni terminal deoxycytidyl transferase 0.0047 0.0933 0.0933
Giardia lamblia DINP protein human, muc B family 0.0047 0.0933 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0047 0.0933 0.5
Leishmania major DNA polymerase eta, putative 0.0077 1 1
Echinococcus multilocularis dna polymerase kappa 0.0047 0.0933 0.0933
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.4939 0.4418
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.0933 0.5
Schistosoma mansoni DNA polymerase eta 0.0077 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0077 1 1
Leishmania major DNA polymerase kappa, putative 0.0047 0.0933 0.043
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.0933 0.0933
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0933 0.043
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.4939 0.4939
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.0933 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.0525 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0047 0.0933 0.0933
Entamoeba histolytica deoxycytidyl transferase, putative 0.0047 0.0933 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0933 0.043
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.0933 0.5
Echinococcus granulosus dna polymerase eta 0.0077 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0047 0.0933 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.4939 0.4939
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0933 0.043

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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