Detailed information for compound 1642411

Basic information

Technical information
  • TDR Targets ID: 1642411
  • Name: dipotassium 2-(sulfidocarbothioylamino)acetat e
  • MW: 227.388 | Formula: C3H3K2NO2S2
  • H donors: 2 H acceptors: 2 LogP: 0.32 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-]C(=O)CNC(=S)[S-].[K+].[K+]
  • InChi: 1S/C3H5NO2S2.2K/c5-2(6)1-4-3(7)8;;/h1H2,(H,5,6)(H2,4,7,8);;/q;2*+1/p-2
  • InChiKey: LYSMNHVKGWSCFP-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • dipotassium 2-[(sulfido-thioxomethyl)amino]acetate
  • dipotassium 2-(sulfidocarbothioylamino)ethanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References
Drosophila melanogaster Carbonic anhydrase 2 Starlite/ChEMBL References
Homo sapiens carbonic anhydrase XII Starlite/ChEMBL References
Drosophila melanogaster Carbonic anhydrase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi carbonic anhydrase-like protein, putative 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 japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative 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
Trypanosoma cruzi carbonic anhydrase-like protein, putative 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
Echinococcus multilocularis carbonic anhydrase II 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
Brugia malayi Eukaryotic-type carbonic anhydrase family 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
Leishmania donovani 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134970 All targets in OG5_134970
Loa Loa (eye worm) carbonic anhydrase 3 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
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 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
Leishmania mexicana 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
Trypanosoma cruzi carbonic anhydrase-like protein, putative carbonic anhydrase XII 354 aa 295 aa 23.1 %
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 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase 2 253 aa 228 aa 30.3 %
Brugia malayi Carbonic anhydrase like protein 2 precursor Carbonic anhydrase 1 270 aa 253 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0593 0.0254 0.0254
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0933 0.0781 0.1676
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2622 0.3398 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2622 0.3398 1
Schistosoma mansoni pyruvate carboxylase 0.2622 0.3398 0.3398
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2622 0.3398 0.3398
Loa Loa (eye worm) hypothetical protein 0.0916 0.0755 0.0784
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0933 0.0781 0.1676
Trypanosoma brucei unspecified product 0.1724 0.2006 0.2006
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0933 0.0781 0.0781
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2622 0.3398 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.6642 0.9626 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.6883 1 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0933 0.0781 0.1676
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2622 0.3398 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0593 0.0254 0.0254
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2622 0.3398 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2622 0.3398 0.5722
Trypanosoma brucei acetyl-CoA carboxylase 0.6883 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2622 0.3398 0.3398
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2622 0.3398 0.3398
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.6883 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2622 0.3398 0.3398
Trypanosoma cruzi acetyl-CoA carboxylase 0.4261 0.5938 1
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0593 0.0254 0.0428
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0933 0.0781 0.0781
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0933 0.0781 0.1315
Leishmania major acetyl-CoA carboxylase, putative 0.6883 1 1
Chlamydia trachomatis biotin carboxylase 0.2381 0.3024 1
Mycobacterium ulcerans pyruvate carboxylase 0.2622 0.3398 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0933 0.0781 0.1676
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0933 0.0781 0.1315
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4981 0.7053 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0933 0.0781 0.0781
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0933 0.0781 0.0781
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1174 0.1155 0.5
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0933 0.0781 0.0541
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2622 0.3398 0.3398
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2622 0.3398 0.5722
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0933 0.0781 0.1676
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0933 0.0781 0.1676
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2622 0.3398 0.3398
Brugia malayi Carboxyl transferase domain containing protein 0.6642 0.9626 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0933 0.0781 0.1315
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1174 0.1155 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0933 0.0781 0.1676
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.6883 1 1
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0593 0.0254 0.0428
Schistosoma mansoni acetyl-CoA carboxylase 0.6883 1 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0933 0.0781 0.0781
Leishmania major carboxylase, putative 0.2622 0.3398 0.3398
Leishmania major carbamoyl-phosphate synthase, putative 0.0593 0.0254 0.0254
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2622 0.3398 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0933 0.0781 0.0781
Toxoplasma gondii pyruvate carboxylase 0.2622 0.3398 0.3226
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2622 0.3398 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0593 0.0254 0.0254
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2622 0.3398 0.3398
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0593 0.0254 0.0254
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4981 0.7053 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.7 nM Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method ChEMBL. 22276570
Ki (binding) = 13.1 nM Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method ChEMBL. 22276570
Ki (binding) = 57.1 nM Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method ChEMBL. 22276570
Ki (binding) = 76.5 nM Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay ChEMBL. 22989910
Ki (binding) = 123 nM Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay ChEMBL. 22989910
Ki (binding) = 325 nM Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method ChEMBL. 22276570

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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