Detailed information for compound 1319830

Basic information

Technical information
  • TDR Targets ID: 1319830
  • Name: [2-[[4-chloro-2-(trifluoromethyl)phenyl]amino ]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxyl ate
  • MW: 374.699 | Formula: C15H10ClF3N2O4
  • H donors: 1 H acceptors: 3 LogP: 2.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1C(F)(F)F)Cl)COC(=O)c1cc[n+](cc1)[O-]
  • InChi: 1S/C15H10ClF3N2O4/c16-10-1-2-12(11(7-10)15(17,18)19)20-13(22)8-25-14(23)9-3-5-21(24)6-4-9/h1-7H,8H2,(H,20,22)
  • InChiKey: CJDAXLIYFILXSB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[[4-chloro-2-(trifluoromethyl)phenyl]amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate
  • 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[[4-chloro-2-(trifluoromethyl)phenyl]amino]-2-oxoethyl] ester
  • 1-oxidopyridin-1-ium-4-carboxylic acid [2-[[4-chloro-2-(trifluoromethyl)phenyl]amino]-2-keto-ethyl] ester
  • ZINC07985994
  • T5521744

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0134 0.0204 1
Echinococcus multilocularis smad 0.0194 0.0421 0.1083
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.034 0.0947 1
Brugia malayi latrophilin 2 splice variant baaae 0.0756 0.2444 0.2444
Loa Loa (eye worm) RNA binding protein 0.1079 0.361 0.361
Brugia malayi MH1 domain containing protein 0.0107 0.0108 0.0108
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0134 0.0204 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0087 0.0033 0.0033
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.034 0.0947 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.034 0.0947 0.2553
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0194 0.0421 0.1083
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.034 0.0947 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.034 0.0947 1
Echinococcus granulosus Smad4 0.0194 0.0421 0.1083
Brugia malayi mothers against decapentaplegic homolog 3 0.0087 0.0033 0.0033
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1106 0.3705 0.3705
Loa Loa (eye worm) hypothetical protein 0.0147 0.0252 0.0252
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0117 0.0143 0.1509
Loa Loa (eye worm) Smad1 0.0194 0.0421 0.0421
Brugia malayi MH1 domain containing protein 0.0194 0.0421 0.0421
Schistosoma mansoni hypothetical protein 0.035 0.0981 0.2649
Loa Loa (eye worm) isocitrate dehydrogenase 0.0134 0.0204 0.0204
Brugia malayi TAR-binding protein 0.1079 0.361 0.361
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0134 0.0204 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.035 0.0981 0.2649
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.034 0.0947 1
Toxoplasma gondii hypothetical protein 0.0117 0.0143 0.1509
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0223 0.0524 0.6186
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.035 0.0981 0.2649
Schistosoma mansoni smad 0.0194 0.0421 0.1083
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.035 0.0981 0.0981
Brugia malayi MH2 domain containing protein 0.0194 0.0421 0.0421
Schistosoma mansoni smad1 5 8 and 0.0194 0.0421 0.1083
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0134 0.0204 1
Echinococcus granulosus GPCR family 2 0.035 0.0981 0.2649
Schistosoma mansoni Smad4 0.0194 0.0421 0.1083
Loa Loa (eye worm) hypothetical protein 0.0756 0.2444 0.2444
Loa Loa (eye worm) nuclear factor I 0.0107 0.0108 0.0108
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0194 0.0421 0.1083
Schistosoma mansoni tar DNA-binding protein 0.1079 0.361 1
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.1381 0.4698 1
Brugia malayi MH1 domain containing protein 0.0194 0.0421 0.0421
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0223 0.0524 0.6186
Brugia malayi MH2 domain containing protein 0.0194 0.0421 0.0421
Brugia malayi Smad1 0.0194 0.0421 0.0421
Loa Loa (eye worm) hypothetical protein 0.1106 0.3705 0.3705
Schistosoma mansoni tar DNA-binding protein 0.1079 0.361 1
Brugia malayi Probable ClpP-like protease 0.034 0.0947 0.0947
Loa Loa (eye worm) MH1 domain-containing protein 0.0194 0.0421 0.0421
Schistosoma mansoni smad1 5 8 and 0.0194 0.0421 0.1083
Brugia malayi RNA binding protein 0.1079 0.361 0.361
Loa Loa (eye worm) hypothetical protein 0.034 0.0947 0.0947
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0134 0.0204 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.035 0.0981 0.2649
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0117 0.0143 0.1509
Loa Loa (eye worm) TAR-binding protein 0.1079 0.361 0.361
Echinococcus granulosus smad 0.0194 0.0421 0.1083
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.035 0.0981 0.2649
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0134 0.0204 0.0477
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.034 0.0947 1
Echinococcus multilocularis Smad4 0.0194 0.0421 0.1083
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0722 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0194 0.0421 0.1083
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0134 0.0204 0.2156
Brugia malayi RNA recognition motif domain containing protein 0.1079 0.361 0.361
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.034 0.0947 0.5
Schistosoma mansoni tar DNA-binding protein 0.1079 0.361 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0108 0.0108
Schistosoma mansoni hypothetical protein 0.035 0.0981 0.2649
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0393 0.1137 0.1741
Echinococcus multilocularis GPCR, family 2 0.035 0.0981 0.2649
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.034 0.0947 0.5
Schistosoma mansoni tar DNA-binding protein 0.1079 0.361 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0134 0.0204 0.0477
Echinococcus granulosus mothers against decapentaplegic 5 0.0194 0.0421 0.1083
Echinococcus granulosus TGF beta signal transducer SmadC 0.0194 0.0421 0.1083
Schistosoma mansoni peptidase Clp (S14 family) 0.034 0.0947 0.2553
Toxoplasma gondii isocitrate dehydrogenase 0.0134 0.0204 0.2156
Entamoeba histolytica hypothetical protein 0.0393 0.1137 0.1741
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.1079 0.361 0.361
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0134 0.0204 0.0477
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0134 0.0204 0.0477
Loa Loa (eye worm) MH2 domain-containing protein 0.0194 0.0421 0.0421
Schistosoma mansoni hypothetical protein 0.035 0.0981 0.2649
Schistosoma mansoni hypothetical protein 0.035 0.0981 0.2649
Toxoplasma gondii isocitrate dehydrogenase 0.0134 0.0204 0.2156
Brugia malayi hypothetical protein 0.0147 0.0252 0.0252
Schistosoma mansoni smad1 5 8 and 0.0194 0.0421 0.1083
Loa Loa (eye worm) transcription factor SMAD2 0.2852 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0223 0.0524 0.4744
Loa Loa (eye worm) MH2 domain-containing protein 0.0087 0.0033 0.0033
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0185 0.0386 0.0985
Loa Loa (eye worm) latrophilin receptor protein 2 0.035 0.0981 0.0981
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1106 0.3705 0.3705
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.034 0.0947 0.2553
Schistosoma mansoni hypothetical protein 0.0756 0.2444 0.6739
Brugia malayi hypothetical protein 0.0185 0.0386 0.0386
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0134 0.0204 0.0477
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.034 0.0947 1
Schistosoma mansoni transcription factor LCR-F1 0.0185 0.0386 0.0985
Giardia lamblia DNA repair protein RAD52 0.1381 0.4698 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.0033 0.0033
Brugia malayi MH1 domain containing protein 0.0107 0.0108 0.0108
Echinococcus multilocularis isocitrate dehydrogenase 0.0134 0.0204 0.0477
Brugia malayi Calcitonin receptor-like protein seb-1 0.1106 0.3705 0.3705
Loa Loa (eye worm) MH2 domain-containing protein 0.2852 1 1
Echinococcus granulosus peptidase Clp S14 family 0.0223 0.0524 0.1372
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.034 0.0947 0.5
Brugia malayi MH2 domain containing protein 0.0087 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.035 0.0981 0.0981
Brugia malayi isocitrate dehydrogenase 0.0134 0.0204 0.0204
Echinococcus multilocularis tar DNA binding protein 0.1079 0.361 1
Brugia malayi Isocitrate dehydrogenase 0.0134 0.0204 0.0204
Onchocerca volvulus 0.0147 0.0252 1
Schistosoma mansoni tar DNA-binding protein 0.1079 0.361 1
Echinococcus granulosus tar DNA binding protein 0.1079 0.361 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.034 0.0947 1
Brugia malayi Latrophilin receptor protein 2 0.035 0.0981 0.0981
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0134 0.0204 0.2156
Schistosoma mansoni hypothetical protein 0.0185 0.0386 0.0985
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0185 0.0386 0.0985
Echinococcus multilocularis peptidase Clp (S14 family) 0.0223 0.0524 0.1372
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0134 0.0204 0.0477

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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