Detailed information for compound 225959

Basic information

Technical information
  • TDR Targets ID: 225959
  • Name: 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2 -carboxylic acid
  • MW: 328.75 | Formula: C17H13ClN2O3
  • H donors: 2 H acceptors: 3 LogP: 3.55 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)[nH]c(c2N(C(=O)c1ccccc1)C)C(=O)O
  • InChi: 1S/C17H13ClN2O3/c1-20(16(21)10-5-3-2-4-6-10)15-12-8-7-11(18)9-13(12)19-14(15)17(22)23/h2-9,19H,1H3,(H,22,23)
  • InChiKey: MLXQNHQZONNKBM-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 6-chloro-3-[methyl(phenylcarbonyl)amino]-1H-indole-2-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Starlite/ChEMBL No references
Rattus norvegicus Glutamate NMDA receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein 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 japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative 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
Echinococcus multilocularis nmda type glutamate receptor 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
Echinococcus multilocularis nmda type glutamate receptor 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
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 nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate (NMDA) receptor subunit zeta 1   938 aa 822 aa 23.2 %
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.1642 0.4741 1
Echinococcus granulosus adenosine deaminase 0.3348 1 1
Trypanosoma brucei AMP deaminase, putative 0.1642 0.4741 0.5
Loa Loa (eye worm) hypothetical protein 0.2107 0.6175 0.6054
Echinococcus multilocularis AMP deaminase 2 0.1642 0.4741 0.4741
Schistosoma mansoni adenosine deaminase 0.3348 1 1
Leishmania major adenine aminohydrolase 0.3348 1 1
Loa Loa (eye worm) hypothetical protein 0.0402 0.0916 0.0628
Loa Loa (eye worm) hypothetical protein 0.0412 0.0948 0.0661
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.2704 0.8015 0.7952
Echinococcus granulosus AMP deaminase 2 0.1642 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0304 0.0616 0.0319
Trypanosoma brucei AMP deaminase, putative 0.1642 0.4741 0.5
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0208 0.0319 0.031
Loa Loa (eye worm) hypothetical protein 0.0312 0.0639 0.0342
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.3348 1 1
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.1642 0.4741 0.1906
Onchocerca volvulus Adenosine deaminase homolog 0.3348 1 1
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.1642 0.4741 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0412 0.0948 0.0939
Loa Loa (eye worm) hypothetical protein 0.2107 0.6175 0.6054
Echinococcus granulosus endothelin converting enzyme 1 0.0412 0.0948 0.0948
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.3348 1 1
Schistosoma mansoni adenosine deaminase-related 0.3348 1 1
Loa Loa (eye worm) hypothetical protein 0.3348 1 1
Leishmania major AMP deaminase, putative 0.1642 0.4741 0.1906
Toxoplasma gondii AMP deaminase 0.1642 0.4741 0.419
Loa Loa (eye worm) hypothetical protein 0.0312 0.0639 0.0342
Brugia malayi Angiotensin-converting enzyme family protein 0.2704 0.8015 0.7807
Onchocerca volvulus AMP deaminase 2 homolog 0.1642 0.4741 0.4574
Trypanosoma cruzi AMP deaminase, putative 0.1642 0.4741 1
Trichomonas vaginalis adenosine deaminase, putative 0.3348 1 0.5
Treponema pallidum adenosine deaminase 0.3348 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0312 0.0639 0.0342
Echinococcus multilocularis endothelin converting enzyme 1 0.0412 0.0948 0.0948
Entamoeba histolytica adenosine deaminase, putative 0.3348 1 1
Loa Loa (eye worm) hypothetical protein 0.2107 0.6175 0.6054
Loa Loa (eye worm) peptidase family M13 containing protein 0.0304 0.0616 0.0319
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.1642 0.4741 0.1906
Loa Loa (eye worm) hypothetical protein 0.0412 0.0948 0.0661
Plasmodium vivax adenosine deaminase, putative 0.3348 1 1
Trypanosoma cruzi AMP deaminase, putative 0.1642 0.4741 1
Loa Loa (eye worm) hypothetical protein 0.1241 0.3503 0.3297
Loa Loa (eye worm) hypothetical protein 0.0304 0.0616 0.0319
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.1642 0.4741 0.5
Entamoeba histolytica adenosine deaminase, putative 0.3348 1 1
Trypanosoma brucei AMP deaminase, putative 0.1642 0.4741 0.5
Loa Loa (eye worm) hypothetical protein 0.0412 0.0948 0.0661
Loa Loa (eye worm) hypothetical protein 0.0312 0.0639 0.0342
Brugia malayi adenosine monophosphate deaminase 0.1642 0.4741 0.419
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0208 0.0319 0.031
Trypanosoma cruzi AMP deaminase, putative 0.1642 0.4741 1
Loa Loa (eye worm) hypothetical protein 0.2107 0.6175 0.6054
Loa Loa (eye worm) AMP deaminase 0.1642 0.4741 0.4574
Schistosoma mansoni neprilysin-2 (M13 family) 0.0208 0.0319 0.031
Echinococcus granulosus nmda type glutamate receptor 0.0159 0.0169 0.0169
Echinococcus multilocularis nmda type glutamate receptor 0.0159 0.0169 0.0169
Plasmodium falciparum adenosine deaminase 0.3348 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.3348 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0122 0.0055 0.0046
Loa Loa (eye worm) hypothetical protein 0.0312 0.0639 0.0342
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.3348 1 1
Onchocerca volvulus 0.1241 0.3503 0.3297
Echinococcus multilocularis adenosine deaminase 0.3348 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.3348 1 0.5
Schistosoma mansoni AMP deaminase 0.1642 0.4741 0.4736
Loa Loa (eye worm) hypothetical protein 0.0304 0.0616 0.0319
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0208 0.0319 0.031
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0208 0.0319 0.031
Mycobacterium ulcerans adenosine deaminase 0.3348 1 1
Trypanosoma cruzi AMP deaminase, putative 0.1642 0.4741 1
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.1642 0.4741 0.1906
Loa Loa (eye worm) peptidase family M13 containing protein 0.0304 0.0616 0.0319
Loa Loa (eye worm) hypothetical protein 0.0312 0.0639 0.0342
Trypanosoma cruzi AMP deaminase, putative 0.1642 0.4741 1
Loa Loa (eye worm) hypothetical protein 0.0304 0.0616 0.0319

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 110 nM Ability of compound to compete with [3H]-glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus ChEMBL. No reference
IC50 (binding) = 110 nM Ability of compound to compete with [3H]-glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus ChEMBL. No reference
IC50 (binding) = 0.11 uM In vitro inhibition of [3H]-Glycine at NMDA receptor ChEMBL. 7990104
IC50 (binding) = 0.11 uM In vitro inhibition of [3H]-Glycine at NMDA receptor ChEMBL. 7990104

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.