Detailed information for compound 316258

Basic information

Technical information
  • TDR Targets ID: 316258
  • Name: 4-nitro-3-(trifluoromethyl)benzenesulfonamide
  • MW: 270.186 | Formula: C7H5F3N2O4S
  • H donors: 1 H acceptors: 4 LogP: 1.2 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(cc1C(F)(F)F)S(=O)(=O)N
  • InChi: 1S/C7H5F3N2O4S/c8-7(9,10)5-3-4(17(11,15)16)1-2-6(5)12(13)14/h1-3H,(H2,11,15,16)
  • InChiKey: JZDSLOPGYDEFOJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC02243201

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Carbonic anhydrase II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus granulosus carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Putative carbonic anhydrase 5 precursor Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania donovani carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Eukaryotic-type carbonic anhydrase family protein Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) carbonic anhydrase 3 Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania mexicana carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase II   260 aa 267 aa 32.2 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase II   260 aa 261 aa 32.2 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase II   260 aa 265 aa 32.8 %
Onchocerca volvulus 40S ribosomal protein S23 homolog Carbonic anhydrase II   260 aa 252 aa 32.5 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase II   260 aa 239 aa 33.9 %
Drosophila melanogaster Carbonic anhydrase 1 Carbonic anhydrase II   260 aa 267 aa 47.2 %
Schistosoma mansoni carbonic anhydrase Carbonic anhydrase II   260 aa 260 aa 30.8 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase II   260 aa 269 aa 33.5 %
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Carbonic anhydrase II   260 aa 246 aa 30.1 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase II   260 aa 268 aa 31.3 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase II   260 aa 252 aa 32.9 %
Onchocerca volvulus Carbonic anhydrase II   260 aa 255 aa 30.2 %
Onchocerca volvulus Neprilysin-2 homolog Carbonic anhydrase II   260 aa 235 aa 33.6 %
Onchocerca volvulus Carbonic anhydrase II   260 aa 247 aa 31.6 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase II   260 aa 266 aa 33.1 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase II   260 aa 239 aa 33.9 %
Brugia malayi Carbonic anhydrase like protein 2 precursor Carbonic anhydrase II   260 aa 252 aa 32.9 %
Brugia malayi Eukaryotic-type carbonic anhydrase family protein Carbonic anhydrase II   260 aa 246 aa 29.7 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase II   260 aa 256 aa 30.9 %
Onchocerca volvulus Oxysterol-binding protein homolog Carbonic anhydrase II   260 aa 258 aa 33.3 %
Drosophila melanogaster CG18673 gene product from transcript CG18673-RC Carbonic anhydrase II   260 aa 243 aa 31.3 %
Schistosoma japonicum Carbonic anhydrase-related protein 10, putative Carbonic anhydrase II   260 aa 264 aa 31.1 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase II   260 aa 266 aa 31.2 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase II   260 aa 264 aa 31.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax hypothetical protein, conserved 0.0261 0.0698 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1107 0.3294 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.1107 0.3294 0.3294
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0261 0.0698 0.0698
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0147 0.0349 0.0349
Echinococcus multilocularis carbonic anhydrase II 0.0147 0.0349 0.0349
Entamoeba histolytica prolyl oligopeptidase family protein 0.0261 0.0698 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0147 0.0349 0.0349
Loa Loa (eye worm) hypothetical protein 0.0261 0.0698 0.0698
Echinococcus granulosus prolyl endopeptidase 0.0261 0.0698 0.0698
Toxoplasma gondii prolyl endopeptidase 0.0261 0.0698 0.2119
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0261 0.0698 0.5
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0261 0.0698 0.1186
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0147 0.0349 0.0349
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0261 0.0698 0.1186
Brugia malayi hypothetical protein 0.0846 0.2493 0.2493
Trypanosoma brucei oligopeptidase b 0.0261 0.0698 0.1186
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0261 0.0698 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1107 0.3294 0.3294
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0261 0.0698 0.1186
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0261 0.0698 0.0698
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3294 1 1
Toxoplasma gondii hypothetical protein 0.0261 0.0698 0.2119
Echinococcus granulosus acylamino acid releasing enzyme 0.0261 0.0698 0.0698
Entamoeba histolytica prolyl oligopeptidase family protein 0.0261 0.0698 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1107 0.3294 0.3294
Trichomonas vaginalis conserved hypothetical protein 0.0261 0.0698 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0261 0.0698 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0261 0.0698 0.0698
Trypanosoma brucei prolyl oligopeptidase, putative 0.0261 0.0698 0.1186
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0147 0.0349 0.0349
Trypanosoma cruzi prolyl endopeptidase 0.0261 0.0698 0.1186
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0261 0.0698 0.5
Brugia malayi prolyl oligopeptidase family protein 0.1107 0.3294 0.3294
Trypanosoma cruzi hypothetical protein, conserved 0.0261 0.0698 0.1186
Trypanosoma cruzi oligopeptidase b 0.0261 0.0698 0.1186
Trypanosoma brucei prolyl endopeptidase 0.0261 0.0698 0.1186
Echinococcus granulosus carbonic anhydrase II 0.0147 0.0349 0.0349
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1107 0.3294 1
Plasmodium falciparum peptidase, putative 0.0261 0.0698 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0261 0.0698 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0261 0.0698 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3294 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0261 0.0698 0.0698
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1107 0.3294 1
Mycobacterium tuberculosis Probable peptidase 0.0261 0.0698 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3294 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0261 0.0698 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0147 0.0349 0.0349
Entamoeba histolytica prolyl oligopeptidase family protein 0.0261 0.0698 0.5
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0261 0.0698 0.1186
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0261 0.0698 0.1186
Trypanosoma cruzi oligopeptidase b 0.0261 0.0698 0.1186
Loa Loa (eye worm) hypothetical protein 0.0846 0.2493 0.2493
Leishmania major oligopeptidase b 0.0261 0.0698 0.1186
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0261 0.0698 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3294 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0261 0.0698 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0261 0.0698 0.5
Loa Loa (eye worm) hypothetical protein 0.0261 0.0698 0.0698
Loa Loa (eye worm) carbonic anhydrase 3 0.0147 0.0349 0.0349
Echinococcus multilocularis acylamino acid releasing enzyme 0.0261 0.0698 0.0698
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1107 0.3294 1
Loa Loa (eye worm) prolyl oligopeptidase 0.3294 1 1
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0261 0.0698 0.2119
Brugia malayi prolyl oligopeptidase family protein 0.0261 0.0698 0.0698
Echinococcus multilocularis prolyl endopeptidase 0.0261 0.0698 0.0698
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1107 0.3294 1
Trypanosoma cruzi hypothetical protein, conserved 0.0261 0.0698 0.1186
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0261 0.0698 0.0698
Loa Loa (eye worm) hypothetical protein 0.0261 0.0698 0.0698
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0261 0.0698 0.1186
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1107 0.3294 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0261 0.0698 0.0698
Loa Loa (eye worm) prolyl oligopeptidase 0.0261 0.0698 0.0698

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.66 Binding affinity to bovine carbonic anhydrase 2 ChEMBL. 21130650
Ki (binding) = 8.77 Binding affinity to bovine carbonic anhydrase 2 ChEMBL. 21130650
Log 1/C (ADMET) = 0.57 Diuretic activity of the compound was determined ChEMBL. 15482943
Log Ki (binding) = 6.85 Inhibition constant against carbonic anhydrase ChEMBL. 15686889
Log Ki (binding) = 6.85 Inhibitory activity against carbonic anhydrase ChEMBL. 15482943
logP (ADMET) = 0.27 Partition coefficient (logP) ChEMBL. 15482943
logP (ADMET) = 1.9 Partition coefficient (logP) ChEMBL. 15686889
pC (ADMET) = 0.58 Diuretic activity of the compound was determined ChEMBL. 15686889

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

2 literature references were collected for this gene.

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