Detailed information for compound 158096

Basic information

Technical information
  • TDR Targets ID: 158096
  • Name: 1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfa moylphenyl)ethyl]urea
  • MW: 409.331 | Formula: C15H12F5N3O3S
  • H donors: 3 H acceptors: 3 LogP: 1.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(F)c(F)c(c(c1F)F)F)NCCc1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C15H12F5N3O3S/c16-9-10(17)12(19)14(13(20)11(9)18)23-15(24)22-6-5-7-1-3-8(4-2-7)27(21,25)26/h1-4H,5-6H2,(H2,21,25,26)(H2,22,23,24)
  • InChiKey: PHCSWNWZZWWTIS-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(2,3,4,5,6-pentafluorophenyl)-1-[2-(4-sulfamoylphenyl)ethyl]urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Bos taurus Carbonic anhydrase IV Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus carbonic anhydrase II 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 Putative carbonic anhydrase 5 precursor 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
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
Trypanosoma congolense 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
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
Trypanosoma brucei gambiense carbonic anhydrase-like 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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 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
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 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
Leishmania donovani carbonic anhydrase-like protein 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 IV   312 aa 304 aa 29.6 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 253 aa 26.9 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 265 aa 26.0 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 264 aa 24.2 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase IV   312 aa 259 aa 30.1 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Onchocerca volvulus Carbonic anhydrase IV   312 aa 252 aa 23.4 %
Leishmania infantum carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 26.7 %
Brugia malayi Carbonic anhydrase like protein 2 precursor Carbonic anhydrase IV   312 aa 268 aa 24.6 %
Leishmania braziliensis carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 25.6 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative Carbonic anhydrase IV   312 aa 264 aa 25.4 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase IV   312 aa 268 aa 25.4 %
Leishmania mexicana carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 287 aa 26.8 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 322 aa 28.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi SET domain containing protein 0.0363 0.3931 0.511
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0767 0.1016
Loa Loa (eye worm) hypothetical protein 0.0101 0.0767 0.083
Brugia malayi glutathione reductase 0.0049 0.014 0.0182
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0148 0.0692
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.2136 0.3265
Mycobacterium ulcerans putative regulatory protein 0.0037 0 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.0767 0.0997
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.2136 0.3265
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0199 0.1949 0.2957
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.2136 0.2643
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0767 0.0997
Brugia malayi Thioredoxin reductase 0.0049 0.014 0.0182
Plasmodium vivax SET domain protein, putative 0.0199 0.1949 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0199 0.1949 0.2957
Loa Loa (eye worm) hypothetical protein 0.0199 0.1949 0.2395
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0767 0.3589
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.0767 0.0997
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0767 0.1016
Loa Loa (eye worm) hypothetical protein 0.0101 0.0767 0.083
Trichomonas vaginalis set domain proteins, putative 0.0867 1 0.5
Schistosoma mansoni single-minded 0.005 0.0157 0.0015
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0199 0.1949 0.9123
Schistosoma mansoni carbonic anhydrase 0.0101 0.0767 0.1016
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0101 0.0767 0.083
Echinococcus granulosus carbonic anhydrase II 0.0214 0.2136 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0199 0.1949 0.2957
Brugia malayi hypothetical protein 0.0168 0.1578 0.2052
Brugia malayi PAS domain containing protein 0.005 0.0157 0.0204
Loa Loa (eye worm) hypoxia-induced factor 1 0.0155 0.1421 0.1697
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.2136 0.2777
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.014 0.5
Onchocerca volvulus 0.0555 0.6238 0.6238
Loa Loa (eye worm) hypothetical protein 0.0346 0.3718 0.4738
Echinococcus granulosus carbonic anhydrase 0.0101 0.0767 0.3589
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0675 0.7693 1
Brugia malayi Pre-SET motif family protein 0.0199 0.1949 0.2533
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.2136 1
Toxoplasma gondii hypothetical protein 0.0101 0.0767 0.3464
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.2136 0.2777
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.2136 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0148 0.0692
Loa Loa (eye worm) hypothetical protein 0.0101 0.0767 0.083
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0767 0.3589
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0555 0.6238 1
Plasmodium falciparum carbonic anhydrase 0.0101 0.0767 1
Echinococcus granulosus carbonic anhydrase 0.0101 0.0767 0.3589
Brugia malayi Pre-SET motif family protein 0.0675 0.7693 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0199 0.1949 1
Brugia malayi hypoxia-induced factor 1 0.0155 0.1421 0.1848
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0191 0.1861 0.871
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.0157 0.0015
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0767 0.0997
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0767 0.3589
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.2136 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.2136 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.2136 0.2643
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0199 0.1949 0.9123
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0767 0.1016
Echinococcus granulosus histone lysine methyltransferase setb 0.0199 0.1949 0.9123
Loa Loa (eye worm) hypothetical protein 0.0356 0.3842 0.4902
Schistosoma mansoni hypothetical protein 0.0101 0.0767 0.1016
Leishmania major carbonic anhydrase-like protein 0.0214 0.2136 1
Echinococcus granulosus carbonic anhydrase 0.0101 0.0767 0.3589
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0767 0.0997
Loa Loa (eye worm) hypothetical protein 0.0168 0.1578 0.1904

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 15 nM In vitro inhibitory activity against human carbonic anhydrase II (hCAII) ChEMBL. 15139757
Ki (binding) = 15 nM In vitro inhibitory activity against human carbonic anhydrase II (hCAII) ChEMBL. 15139757
Ki (binding) = 41 nM In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV) ChEMBL. 15139757
Ki (binding) = 41 nM In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV) ChEMBL. 15139757
Ki (binding) = 940 nM In vitro inhibitory activity against human carbonic anhydrase I (hCAI) ChEMBL. 15139757
Ki (binding) = 940 nM In vitro inhibitory activity against human carbonic anhydrase I (hCAI) ChEMBL. 15139757

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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