Detailed information for compound 172705

Basic information

Technical information
  • TDR Targets ID: 172705
  • Name: methyl 2-(2-hydroxyethylsulfonyl)-5-sulfamoyl benzoate
  • MW: 323.343 | Formula: C10H13NO7S2
  • H donors: 2 H acceptors: 6 LogP: -1.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCS(=O)(=O)c1ccc(cc1C(=O)OC)S(=O)(=O)N
  • InChi: 1S/C10H13NO7S2/c1-18-10(13)8-6-7(20(11,16)17)2-3-9(8)19(14,15)5-4-12/h2-3,6,12H,4-5H2,1H3,(H2,11,16,17)
  • InChiKey: FCPZETADVJQVHV-UHFFFAOYSA-N  

Network

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Synonyms

  • methyl 2-(2-hydroxyethylsulfonyl)-5-sulfamoyl-benzoate
  • 2-(2-hydroxyethylsulfonyl)-5-sulfamoylbenzoic acid methyl ester
  • 2-(2-hydroxyethylsulfonyl)-5-sulfamoyl-benzoic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani carbonic anhydrase-like protein 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
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
Brugia malayi Eukaryotic-type carbonic anhydrase family 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 cruzi carbonic anhydrase-like protein, putative 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
Trypanosoma congolense carbonic anhydrase-like protein 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
Trypanosoma brucei gambiense 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase 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
Leishmania major 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
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
Echinococcus granulosus carbonic anhydrase II 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
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.043 0.2664 1
Leishmania major hypothetical protein, conserved 0.043 0.2664 1
Echinococcus multilocularis Zinc finger, RanBP2 type 0.043 0.2664 0.2664
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.043 0.2664 0.2664
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.043 0.2664 0.2664
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.043 0.2664 1
Schistosoma mansoni RNA binding protein 0.043 0.2664 0.2664
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1208 1 1
Schistosoma mansoni fusion 0.043 0.2664 0.2664
Trypanosoma cruzi WLM domain containing protein, putative 0.043 0.2664 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1208 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1208 1 0.5
Loa Loa (eye worm) hypothetical protein 0.043 0.2664 0.2664
Loa Loa (eye worm) hypothetical protein 0.043 0.2664 0.2664
Loa Loa (eye worm) hypothetical protein 0.043 0.2664 0.2664
Echinococcus multilocularis ring and YY1 binding protein 0.043 0.2664 0.2664
Trypanosoma cruzi WLM domain containing protein, putative 0.043 0.2664 1
Echinococcus granulosus Nuclear pore complex protein Nup153 0.043 0.2664 0.2664
Echinococcus multilocularis SWI:SNF matrix associated 0.1208 1 1
Brugia malayi SWIB/MDM2 domain containing protein 0.1208 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.043 0.2664 0.2664
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1208 1 1
Leishmania major hypothetical protein, conserved 0.043 0.2664 1
Plasmodium vivax hypothetical protein, conserved 0.1208 1 0.5
Echinococcus granulosus Zinc finger RanBP2 type 0.043 0.2664 0.2664
Trichomonas vaginalis conserved hypothetical protein 0.1208 1 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.043 0.2664 0.2664
Onchocerca volvulus 0.1208 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1208 1 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.043 0.2664 1
Brugia malayi YY1-associated factor 2 0.043 0.2664 0.2664
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1208 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.043 0.2664 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1208 1 1
Leishmania major hypothetical protein, conserved 0.043 0.2664 1
Trypanosoma cruzi hypothetical protein, conserved 0.043 0.2664 1
Trypanosoma cruzi hypothetical protein, conserved 0.043 0.2664 1
Trypanosoma cruzi hypothetical protein, conserved 0.043 0.2664 1
Leishmania major hypothetical protein, conserved 0.043 0.2664 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.043 0.2664 1
Schistosoma mansoni hypothetical protein 0.043 0.2664 0.2664
Leishmania major hypothetical protein, conserved 0.043 0.2664 1
Chlamydia trachomatis SWIB complex protein 0.1208 1 0.5
Loa Loa (eye worm) brahma associated protein 0.1208 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1208 1 1
Echinococcus multilocularis zinc finger protein Ran binding 0.043 0.2664 0.2664
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.043 0.2664 1
Schistosoma mansoni hypothetical protein 0.1208 1 1
Chlamydia trachomatis DNA topoisomerase I 0.1208 1 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.1208 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.043 0.2664 0.2664
Schistosoma mansoni hypothetical protein 0.1208 1 1
Echinococcus granulosus ring and YY1 binding protein 0.043 0.2664 0.2664
Loa Loa (eye worm) hypothetical protein 0.043 0.2664 0.2664
Schistosoma mansoni hypothetical protein 0.1208 1 1
Trypanosoma brucei hypothetical protein, conserved 0.043 0.2664 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.043 0.2664 1
Schistosoma mansoni zinc finger protein 0.043 0.2664 0.2664
Echinococcus granulosus zinc finger protein Ran binding 0.043 0.2664 0.2664
Schistosoma mansoni brg-1 associated factor 0.1208 1 1
Trypanosoma brucei hypothetical protein, conserved 0.043 0.2664 1
Loa Loa (eye worm) hypothetical protein 0.043 0.2664 0.2664
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1208 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1208 1 1
Brugia malayi brahma associated protein 60 kDa 0.1208 1 1
Schistosoma mansoni TRABID protein (C64 family) 0.043 0.2664 0.2664

Activities

Activity type Activity value Assay description Source Reference
Change from control (functional) = -24 % Tested in vivo for the IOP(intraocular pressure) recovery after 50 uL dose of 2% concentration in albino rabbits. ChEMBL. 1920359
I50 (functional) = 30 nM Inhibitory activity against human carbonic anhydrase II using pH stat assay ChEMBL. 1920359
IC50 (functional) = 30 nM Inhibitory activity against human carbonic anhydrase II using pH stat assay ChEMBL. 1920359
logD (ADMET) = 0.34 Partition coefficient (logD7.4) ChEMBL. 1920359
Max fall in IOP (functional) = -6.3 mmHg Maximum fall in IOP after 50 uL dose of 0.5% concentration of the compound in alpha-CT rabbit model ChEMBL. 1920359
pKa = 9.2 Dissociation constant (pKa) (determined in 30% EtOH/water) ChEMBL. 1920359
S = 33.4 mg ml-1 Solubility (buffer pH 7.4) ChEMBL. 1920359

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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