Detailed information for compound 454257

Basic information

Technical information
  • TDR Targets ID: 454257
  • Name: 5-cyano-2-(1H-indole-2-carbonylamino)benzoic acid
  • MW: 305.288 | Formula: C17H11N3O3
  • H donors: 3 H acceptors: 4 LogP: 3.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(c(c1)C(=O)O)NC(=O)c1cc2c([nH]1)cccc2
  • InChi: 1S/C17H11N3O3/c18-9-10-5-6-14(12(7-10)17(22)23)20-16(21)15-8-11-3-1-2-4-13(11)19-15/h1-8,19H,(H,20,21)(H,22,23)
  • InChiKey: RVHDASMKEBZHBR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-cyano-2-[[1H-indol-2-yl(oxo)methyl]amino]benzoic acid
  • 5-cyano-2-(1H-indol-2-ylcarbonylamino)benzoic acid
  • 5-cyano-2-[(1H-indol-2-yl-oxomethyl)amino]benzoic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Plasmodium falciparum esterase, putative 0.0222 0.3217 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0222 0.3217 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0222 0.3217 0.5
Leishmania major monoglyceride lipase, putative 0.0222 0.3217 1
Schistosoma mansoni amidase 0.055 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.055 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0222 0.3217 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.02 0.2768 0.2768
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0222 0.3217 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0066 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0222 0.3217 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0222 0.3217 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.055 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0222 0.3217 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0222 0.3217 1
Brugia malayi latrophilin 2 splice variant baaae 0.0137 0.1458 0.1458
Plasmodium falciparum lysophospholipase, putative 0.0222 0.3217 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.02 0.2768 0.2768
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0222 0.3217 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.055 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0222 0.3217 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0222 0.3217 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.055 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0222 0.3217 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0222 0.3217 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.02 0.2768 0.2768
Plasmodium falciparum lysophospholipase, putative 0.0222 0.3217 1
Plasmodium falciparum lysophospholipase, putative 0.0222 0.3217 1
Mycobacterium ulcerans lysophospholipase 0.0222 0.3217 1
Plasmodium vivax PST-A protein 0.0222 0.3217 1
Trichomonas vaginalis conserved hypothetical protein 0.0222 0.3217 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0066 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0137 0.1458 0.1458
Echinococcus multilocularis fatty acid amide hydrolase 1 0.055 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0222 0.3217 1
Schistosoma mansoni hypothetical protein 0.0137 0.1458 0.1458
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0066 0 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0222 0.3217 0.5
Loa Loa (eye worm) hypothetical protein 0.02 0.2768 0.2768
Loa Loa (eye worm) hypothetical protein 0.055 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 2 ug ml-1 Antibacterial activity against Staphylococcus aureus UC 9218 ChEMBL. 17350254
MIC (functional) = 32 ug ml-1 Antibacterial activity against Staphylococcus aureus UC 9218 in presence of 10% human serum ChEMBL. 17350254

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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