Detailed information for compound 1432962

Basic information

Technical information
  • TDR Targets ID: 1432962
  • Name: [2-[[4-nitro-2-(trifluoromethyl)phenyl]amino] -2-oxoethyl] 4-aminobenzoate
  • MW: 383.279 | Formula: C16H12F3N3O5
  • H donors: 2 H acceptors: 4 LogP: 2.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1C(F)(F)F)[N+](=O)[O-])COC(=O)c1ccc(cc1)N
  • InChi: 1S/C16H12F3N3O5/c17-16(18,19)12-7-11(22(25)26)5-6-13(12)21-14(23)8-27-15(24)9-1-3-10(20)4-2-9/h1-7H,8,20H2,(H,21,23)
  • InChiKey: PJECWEBSSDLOQH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[[4-nitro-2-(trifluoromethyl)phenyl]amino]-2-oxo-ethyl] 4-aminobenzoate
  • 4-aminobenzoic acid [2-[[4-nitro-2-(trifluoromethyl)phenyl]amino]-2-oxoethyl] ester
  • 4-aminobenzoic acid [2-keto-2-[[4-nitro-2-(trifluoromethyl)phenyl]amino]ethyl] ester
  • T0509-1736
  • ZINC04868988
  • MLS000390207
  • SMR000259471

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Muscleblind-like 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Echinococcus multilocularis muscleblind protein 1 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
Plasmodium falciparum lysophospholipase, putative 0.0511 0.7598 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0648 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0648 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1796 0.1796
Plasmodium falciparum esterase, putative 0.0511 0.7598 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0511 0.7598 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0511 0.7598 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0511 0.7598 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0511 0.7598 1
Mycobacterium ulcerans lysophospholipase 0.0511 0.7598 1
Trypanosoma brucei monoglyceride lipase, putative 0.0511 0.7598 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0078 0 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0511 0.7598 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0078 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0511 0.7598 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0511 0.7598 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0648 1 1
Plasmodium falciparum lysophospholipase, putative 0.0511 0.7598 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0511 0.7598 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0511 0.7598 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.1796 0.1796
Leishmania major monoglyceride lipase, putative 0.0511 0.7598 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0511 0.7598 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0511 0.7598 0.5
Mycobacterium ulcerans hypothetical protein 0.0511 0.7598 1
Brugia malayi Muscleblind-like protein 0.018 0.1796 0.1796
Trichomonas vaginalis conserved hypothetical protein 0.0511 0.7598 0.5
Loa Loa (eye worm) hypothetical protein 0.0648 1 1
Plasmodium vivax PST-A protein 0.0511 0.7598 1
Schistosoma mansoni amidase 0.0648 1 1
Echinococcus multilocularis muscleblind protein 0.018 0.1796 0.1796
Loa Loa (eye worm) hypothetical protein 0.018 0.1796 0.1796
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0511 0.7598 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0078 0 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0648 1 1
Echinococcus granulosus muscleblind protein 0.018 0.1796 0.1796
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0511 0.7598 0.5
Plasmodium falciparum lysophospholipase, putative 0.0511 0.7598 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0648 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) 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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