Detailed information for compound 1727129

Basic information

Technical information
  • TDR Targets ID: 1727129
  • Name: benzene-1,3-disulfonamide
  • MW: 236.269 | Formula: C6H8N2O4S2
  • H donors: 2 H acceptors: 4 LogP: -0.95 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NS(=O)(=O)c1cccc(c1)S(=O)(=O)N
  • InChi: 1S/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12)
  • InChiKey: HUYYFHGIHVULSU-UHFFFAOYSA-N  

Network

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Synonyms

  • 3701-01-7
  • ZINC02165129
  • BAS 00085131
  • Benzene-1,3-disulfonic acid diamide
  • C14182
  • m-Benzenedisulfonamide
  • ST5000091

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Anopheles gambiae AGAP002992-PA Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Thalassiosira weissflogii Delta carbonic anhydrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Get druggable targets OG5_127503 All targets in OG5_127503
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania donovani carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Trypanosoma brucei 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 Get druggable targets OG5_127503 All targets in OG5_127503
Entamoeba histolytica carbonic anhydrase, putative Get druggable targets OG5_127503 All targets in OG5_127503
Leishmania mexicana 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
Leishmania major 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
Leishmania infantum carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
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
Candida albicans Involved in protection against oxidative damage Get druggable targets OG5_127503 All targets in OG5_127503
Leishmania braziliensis carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Brugia malayi Putative carbonic anhydrase 5 precursor 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
Leishmania braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania mexicana carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Echinococcus granulosus 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
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
Trypanosoma congolense 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
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB Get druggable targets OG5_127503 All targets in OG5_127503
Mycobacterium ulcerans carbonic anhydrase Get druggable targets OG5_127503 All targets in OG5_127503
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Candida albicans Involved in protection against oxidative damage Get druggable targets OG5_127503 All targets in OG5_127503
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127503 All targets in OG5_127503

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) AGAP002992-PA   255 aa 226 aa 31.9 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
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
Loa Loa (eye worm) transcription factor SMAD2 0.0105 0.3607 0.4828
Trichomonas vaginalis CMGC family protein kinase 0.0045 0.1348 0.116
Leishmania major carbonic anhydrase-like protein 0.0181 0.6451 0.634
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0181 0.6451 0.8635
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0181 0.6451 0.8635
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0053 0.1671 0.141
Echinococcus granulosus mitogen activated protein kinase 3 0.0045 0.1348 0.1805
Echinococcus multilocularis carbonic anhydrase 0.0067 0.2186 0.2925
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0119 0.4135 0.7329
Trypanosoma brucei DNA polymerase IV, putative 0.0017 0.0303 0.0312
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.4135 0.4253
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0257 0.9313 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0303 0.0312
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0067 0.2186 0.2925
Loa Loa (eye worm) hypothetical protein 0.0017 0.0303 0.0406
Loa Loa (eye worm) carbonic anhydrase 3 0.0181 0.6451 0.8635
Loa Loa (eye worm) hypothetical protein 0.0067 0.2186 0.2925
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0303 0.0312
Echinococcus granulosus carbonic anhydrase 0.0067 0.2186 0.2925
Schistosoma mansoni aldehyde dehydrogenase 0.0053 0.1671 0.1671
Treponema pallidum fructose-bisphosphate aldolase 0.0257 0.9313 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0181 0.6451 0.8635
Mycobacterium ulcerans aldehyde dehydrogenase 0.0053 0.1671 0.141
Trypanosoma brucei DNA polymerase IV, putative 0.0017 0.0303 0.0312
Brugia malayi MH2 domain containing protein 0.0105 0.3607 0.4828
Schistosoma mansoni survival motor neuron protein 0.0042 0.1258 0.1258
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0067 0.2186 0.2925
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0067 0.2186 0.2925
Schistosoma mansoni hypothetical protein 0.0067 0.2186 0.2186
Brugia malayi hypothetical protein 0.0208 0.7471 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0053 0.1671 0.2236
Brugia malayi ImpB/MucB/SamB family protein 0.0017 0.0303 0.0406
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0257 0.9313 1
Echinococcus granulosus mitogen activated protein kinase 0.0045 0.1348 0.1805
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0017 0.0303 0.0406
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0067 0.2186 0.2925
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0126 0.4379 0.4203
Schistosoma mansoni terminal deoxycytidyl transferase 0.0017 0.0303 0.0303
Giardia lamblia Kinase, CMGC MAPK 0.0045 0.1348 0.116
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0257 0.9313 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0045 0.1348 0.17
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0045 0.1348 0.1805
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0303 0.0312
Schistosoma mansoni hypothetical protein 0.0042 0.1258 0.1258
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0017 0.0303 0.0406
Trypanosoma brucei carbonic anhydrase-like protein 0.0181 0.6451 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0042 0.1258 0.1684
Echinococcus granulosus survival motor neuron protein 1 0.0208 0.7471 1
Brugia malayi ImpB/MucB/SamB family protein 0.0017 0.0303 0.0406
Echinococcus granulosus geminin 0.0149 0.5259 0.7039
Echinococcus multilocularis dna polymerase kappa 0.0017 0.0303 0.0406
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0053 0.1671 0.2236
Echinococcus multilocularis mitogen activated protein kinase 0.0045 0.1348 0.1805
Echinococcus multilocularis carbonic anhydrase 0.0067 0.2186 0.2925
Trichomonas vaginalis CMGC family protein kinase 0.0045 0.1348 0.116
Onchocerca volvulus 0.0042 0.1258 1
Schistosoma mansoni carbonic anhydrase-related 0.0067 0.2186 0.2186
Toxoplasma gondii aldehyde dehydrogenase 0.0053 0.1671 0.3849
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.1348 0.1348
Schistosoma mansoni hypothetical protein 0.0149 0.5259 0.5259
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0303 0.0312
Schistosoma mansoni DNA polymerase eta 0.0017 0.0303 0.0303
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0303 0.0312
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0303 0.0312
Trypanosoma brucei protein kinase, putative 0.0045 0.1348 0.1958
Schistosoma mansoni carbonic anhydrase-related 0.0067 0.2186 0.2186
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0181 0.6451 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0045 0.1348 0.17
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0126 0.4379 0.7795
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0257 0.9313 1
Brugia malayi MAP kinase sur-1 0.0045 0.1348 0.1805
Schistosoma mansoni hypothetical protein 0.0149 0.5259 0.5259
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0067 0.2186 0.2925
Mycobacterium ulcerans aldehyde dehydrogenase 0.0053 0.1671 0.141
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.4135 0.4253
Toxoplasma gondii hypothetical protein 0.0067 0.2186 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0303 0.0312
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0045 0.1348 0.17
Mycobacterium ulcerans carbonic anhydrase 0.0119 0.4135 0.3952
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0257 0.9313 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0045 0.1348 0.1077
Echinococcus granulosus carbonic anhydrase 0.0067 0.2186 0.2925
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0156 0.5531 1
Trypanosoma brucei DNA polymerase IV, putative 0.0017 0.0303 0.0312
Echinococcus multilocularis survival motor neuron protein 1 0.0208 0.7471 1
Trypanosoma brucei DNA polymerase eta, putative 0.0017 0.0303 0.0312
Loa Loa (eye worm) hypothetical protein 0.0208 0.7471 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0257 0.9313 1
Echinococcus granulosus dna polymerase eta 0.0017 0.0303 0.0406
Echinococcus granulosus carbonic anhydrase 0.0067 0.2186 0.2925
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0017 0.0303 0.0303
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0017 0.0303 0.0406
Mycobacterium ulcerans aldehyde dehydrogenase 0.0053 0.1671 0.141
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0257 0.9313 1
Schistosoma mansoni carbonic anhydrase 0.0067 0.2186 0.2186
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0257 0.9313 1
Plasmodium falciparum carbonic anhydrase 0.0067 0.2186 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0257 0.9313 0.9291
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0067 0.2186 0.2925
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0303 0.0312
Echinococcus granulosus dna polymerase kappa 0.0017 0.0303 0.0406
Schistosoma mansoni aldehyde dehydrogenase 0.0053 0.1671 0.1671
Echinococcus multilocularis carbonic anhydrase 0.0067 0.2186 0.2925
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0303 0.0312
Trichomonas vaginalis CMGC family protein kinase 0.0045 0.1348 0.116
Echinococcus multilocularis geminin 0.0149 0.5259 0.7039
Schistosoma mansoni carbonic anhydrase-related 0.0067 0.2186 0.2186
Trichomonas vaginalis CMGC family protein kinase 0.0045 0.1348 0.116
Giardia lamblia Fructose-bisphosphate aldolase 0.0257 0.9313 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0303 0.0312
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0181 0.6451 1
Echinococcus multilocularis dna polymerase eta 0.0017 0.0303 0.0406
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0181 0.6451 0.6451
Loa Loa (eye worm) hypothetical protein 0.0067 0.2186 0.2925
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0045 0.1348 0.1077
Trypanosoma brucei unspecified product 0.0017 0.0303 0.0312
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0045 0.1348 0.1958
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0181 0.6451 0.6451
Echinococcus multilocularis carbonic anhydrase II 0.0181 0.6451 0.8635
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0257 0.9313 0.9291
Loa Loa (eye worm) hypothetical protein 0.0067 0.2186 0.2925
Echinococcus multilocularis mitogen activated protein kinase 3 0.0045 0.1348 0.1805
Loa Loa (eye worm) MH2 domain-containing protein 0.0105 0.3607 0.4828
Echinococcus granulosus carbonic anhydrase II 0.0181 0.6451 0.8635
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0053 0.1671 0.2615
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0045 0.1348 0.17

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8 nM Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration assay ChEMBL. 23391336
Ki (binding) = 8 nM Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 24314394
Ki (binding) = 8 nM Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay ChEMBL. 24792813
Ki (binding) = 8 nM Inhibition of human recombinant Carbonic anhydrase 2 compound preincubated for 15 mins by stopped flow CO2 hydrase assay method ChEMBL. 25129169
Ki (binding) = 8 nM Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay ChEMBL. 25533402
Ki (binding) = 8 nM Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase assay ChEMBL. 25773015
Ki (binding) = 8 nM Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay ChEMBL. 25882523
Ki (binding) = 8 nM Inhibition of human recombinant carbonic anhydrase-2 by stopped flow CO2 hydrase assay method ChEMBL. 26174556
Ki (binding) = 8 nM Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase stopped flow assay ChEMBL. 26832216
Ki (binding) = 79 nM Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration assay ChEMBL. 23391336
Ki (binding) = 79 nM Inhibition of human carbonic anhydrase-1 by stopped-flow CO2 hydration assay ChEMBL. 24792813
Ki (binding) = 79 nM Inhibition of human recombinant Carbonic anhydrase 1 compound preincubated for 15 mins by stopped flow CO2 hydrase assay method ChEMBL. 25129169
Ki (binding) = 79 nM Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay ChEMBL. 25533402
Ki (binding) = 79 nM Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrase assay ChEMBL. 25773015
Ki (binding) = 79 nM Inhibition of human carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay ChEMBL. 25882523
Ki (binding) = 300 nM Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay ChEMBL. 26850377
Ki (binding) = 300 nM Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped-flow CO2 hydration assay ChEMBL. 26920803
Ki (binding) = 300 nM Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay ChEMBL. 26972117
Ki (binding) = 424 nM Inhibition of Thalassiosira weissflogii delta carbonic anhydrase preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 24314394
Ki (binding) = 843 nM Inhibition of Anopheles gambiae carbonic anhydrase pre-incubated for 15 mins by stopped-flow CO2 hydration assay ChEMBL. 25882523
Ki (binding) = 28000 nM Inhibition of human Carbonic anhydrase1 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay ChEMBL. 26850377
Ki (binding) = 28000 nM Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped-flow CO2 hydration assay ChEMBL. 26920803
Ki (binding) = 28000 nM Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay ChEMBL. 26972117

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

12 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.