Detailed information for compound 279611

Basic information

Technical information
  • TDR Targets ID: 279611
  • Name: 4,6-dichloro-3-[(2,4-dioxo-3-phenyl-5-propan- 2-ylimidazolidin-1-yl)methyl]-1H-indole-2-car boxylic acid
  • MW: 460.31 | Formula: C22H19Cl2N3O4
  • H donors: 2 H acceptors: 4 LogP: 4.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C1N(Cc2c([nH]c3c2c(Cl)cc(c3)Cl)C(=O)O)C(=O)N(C1=O)c1ccccc1)C
  • InChi: 1S/C22H19Cl2N3O4/c1-11(2)19-20(28)27(13-6-4-3-5-7-13)22(31)26(19)10-14-17-15(24)8-12(23)9-16(17)25-18(14)21(29)30/h3-9,11,19,25H,10H2,1-2H3,(H,29,30)
  • InChiKey: KWQXKZMQOPIHFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4,6-dichloro-3-[(5-isopropyl-2,4-dioxo-3-phenyl-imidazolidin-1-yl)methyl]-1H-indole-2-carboxylic acid
  • 4,6-dichloro-3-[(5-isopropyl-2,4-dioxo-3-phenyl-1-imidazolidinyl)methyl]-1H-indole-2-carboxylic acid
  • 4,6-dichloro-3-[(2,4-dioxo-3-phenyl-5-propan-2-yl-imidazolidin-1-yl)methyl]-1H-indole-2-carboxylic acid
  • 4,6-dichloro-3-[(5-isopropyl-2,4-diketo-3-phenyl-imidazolidin-1-yl)methyl]-1H-indole-2-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
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
Echinococcus multilocularis tar DNA binding protein 0.0074 0.1881 0.5977
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.055 0.5
Brugia malayi RNA binding protein 0.0074 0.1881 1
Brugia malayi TAR-binding protein 0.0074 0.1881 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.055 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.055 0.5
Loa Loa (eye worm) TAR-binding protein 0.0074 0.1881 1
Loa Loa (eye worm) RNA binding protein 0.0074 0.1881 1
Onchocerca volvulus 0.0042 0.055 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0.055 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.2773 0.881
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.055 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.055 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.055 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.1881 1
Mycobacterium ulcerans hypothetical protein 0.0042 0.055 0.5
Mycobacterium leprae Probable lipase LipE 0.0042 0.055 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.055 0.5
Toxoplasma gondii ABC1 family protein 0.0042 0.055 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1881 0.3886
Mycobacterium ulcerans lipase LipD 0.0042 0.055 0.5
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.2773 0.881
Onchocerca volvulus 0.0042 0.055 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0104 0.3147 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.055 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.1881 1
Schistosoma mansoni glutamate receptor NMDA 0.0124 0.3977 1
Onchocerca volvulus 0.0042 0.055 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.055 0.1746
Mycobacterium leprae conserved hypothetical protein 0.0042 0.055 0.5
Trichomonas vaginalis esterase, putative 0.0042 0.055 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1881 0.3886
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1881 0.3886
Echinococcus granulosus tar DNA binding protein 0.0074 0.1881 0.5977
Mycobacterium ulcerans beta-lactamase 0.0042 0.055 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.055 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.055 0.1746
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1881 0.3886
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.055 0.5
Leishmania major hypothetical protein, conserved 0.0042 0.055 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.2965 0.942
Echinococcus granulosus nmda type glutamate receptor 0.01 0.2965 0.942
Echinococcus granulosus nmda type glutamate receptor 0.0104 0.3147 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1881 0.3886

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 8 % Inhibition of [3H]-batrachotoxin binding to rat brain sodium channels at 1 uM ChEMBL. 12502360
Inhibition (binding) = 8 % Inhibition of [3H]-batrachotoxin binding to rat brain sodium channels at 1 uM ChEMBL. 12502360
Inhibition (binding) = 11 % Inhibition of [3H]-batrachotoxin binding to rat brain sodium channels at 0.1 uM ChEMBL. 12502360
Inhibition (binding) = 11 % Inhibition of [3H]-batrachotoxin binding to rat brain sodium channels at 0.1 uM ChEMBL. 12502360
Inhibition (binding) = 29 % Inhibition of [3H]-batrachotoxin binding to rat brain sodium channels at 10 uM ChEMBL. 12502360
Inhibition (binding) = 29 % Inhibition of [3H]-batrachotoxin binding to rat brain sodium channels at 10 uM ChEMBL. 12502360
Ki (binding) = 1.1 uM Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519 ChEMBL. 12502360
Ki (binding) = 1.1 uM Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519 ChEMBL. 12502360

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

1 literature reference was collected for this gene.

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