Detailed information for compound 109744

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 231.335 | Formula: C9H13NO2S2
  • H donors: 1 H acceptors: 2 LogP: 1.63 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NS(=O)(=O)CSCCc1ccccc1
  • InChi: 1S/C9H13NO2S2/c10-14(11,12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,10,11,12)
  • InChiKey: UTDBYKMCOZLMPT-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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
Brugia malayi Putative carbonic anhydrase 5 precursor 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 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
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 congolense 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 donovani 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
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 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
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
Loa Loa (eye worm) carbonic anhydrase 3 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
Trypanosoma brucei 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

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
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0034 0.0791 0.0815
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0393 0.4968
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0147 0.5703 0.5875
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0843 0.1053
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.4326 0.4456
Schistosoma mansoni carbonic anhydrase 0.0034 0.0791 0.0988
Schistosoma mansoni hypothetical protein 0.0164 0.6417 0.8018
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0034 0.0791 0.0791
Brugia malayi hypothetical protein 0.0194 0.7711 0.7711
Loa Loa (eye worm) hypothetical protein 0.0034 0.0791 0.0815
Schistosoma mansoni carbonic anhydrase-related 0.0034 0.0791 0.0988
Echinococcus granulosus carbonic anhydrase 0.0034 0.0791 0.0791
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0015 0 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0034 0.0791 0.0791
Echinococcus multilocularis jun protein 0.0247 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0147 0.5703 1
Schistosoma mansoni carbonic anhydrase-related 0.0034 0.0791 0.0988
Schistosoma mansoni jun-related protein 0.02 0.8003 1
Echinococcus granulosus jun protein 0.0247 1 1
Echinococcus granulosus carbonic anhydrase II 0.0147 0.5703 0.5703
Onchocerca volvulus 0.0233 0.9391 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0147 0.5703 0.7126
Leishmania major hypothetical protein, conserved 0.0024 0.0393 0.0689
Schistosoma mansoni hypothetical protein 0.02 0.8003 1
Echinococcus multilocularis carbonic anhydrase 0.0034 0.0791 0.0791
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0147 0.5703 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0034 0.0791 0.0791
Schistosoma mansoni hypothetical protein 0.0034 0.0791 0.0988
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0393 0.4968
Loa Loa (eye worm) pax transcription factor protein 2 0.0233 0.9391 0.9674
Echinococcus multilocularis carbonic anhydrase II 0.0147 0.5703 0.5703
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0393 0.0689
Echinococcus multilocularis geminin 0.0164 0.6417 0.6417
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.4326 0.4456
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0393 1
Toxoplasma gondii hypothetical protein 0.0034 0.0791 1
Echinococcus granulosus carbonic anhydrase 0.0034 0.0791 0.0791
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0147 0.5703 0.7126
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0247 1 1
Brugia malayi Pax transcription factor protein 2 0.0233 0.9391 0.9391
Echinococcus granulosus carbonic anhydrase 0.0034 0.0791 0.0791
Echinococcus multilocularis carbonic anhydrase 0.0034 0.0791 0.0791
Trypanosoma brucei carbonic anhydrase-like protein 0.0147 0.5703 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0147 0.5703 0.5703
Schistosoma mansoni carbonic anhydrase-related 0.0034 0.0791 0.0988
Leishmania major carbonic anhydrase-like protein 0.0147 0.5703 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0393 0.0405
Echinococcus granulosus geminin 0.0164 0.6417 0.6417
Loa Loa (eye worm) hypothetical protein 0.024 0.9708 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0791 0.0815
Entamoeba histolytica hypothetical protein 0.0035 0.0843 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0393 0.0689
Loa Loa (eye worm) carbonic anhydrase 3 0.0147 0.5703 0.5875
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0843 0.0843
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0247 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0147 0.5703 0.5703
Echinococcus multilocularis carbonic anhydrase 0.0034 0.0791 0.0791
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0393 0.0689
Entamoeba histolytica hypothetical protein 0.0035 0.0843 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0843 0.0843
Loa Loa (eye worm) hypothetical protein 0.0034 0.0791 0.0815
Brugia malayi hypothetical protein 0.0024 0.0393 0.0393
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0034 0.0791 0.0791
Schistosoma mansoni hypothetical protein 0.0164 0.6417 0.8018
Brugia malayi MH2 domain containing protein 0.0115 0.4326 0.4326
Plasmodium falciparum carbonic anhydrase 0.0034 0.0791 1
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0393 0.4968
Schistosoma mansoni hypothetical protein 0.0035 0.0843 0.1053
Entamoeba histolytica hypothetical protein 0.0035 0.0843 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0034 0.0791 0.0791
Brugia malayi hypothetical protein 0.0016 0.002 0.002
Entamoeba histolytica hypothetical protein 0.0035 0.0843 0.5
Brugia malayi hypothetical protein 0.0035 0.0843 0.0843

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2000 nM In vitro inhibition of purified human erythrocyte carbonic anhydrase II ChEMBL. 8340917
IC50 (binding) = 2000 nM In vitro inhibition of purified human erythrocyte carbonic anhydrase II ChEMBL. 8340917
pKa (ADMET) = 9.5 Acid dissociation constant was determined ChEMBL. 8340917

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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