Detailed information for compound 1691149

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 228.268 | Formula: C9H12N2O3S
  • H donors: 1 H acceptors: 3 LogP: 0.35 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1ccn(cc1S(=O)(=O)N)CC1CC1
  • InChi: 1S/C9H12N2O3S/c10-15(13,14)9-6-11(4-3-8(9)12)5-7-1-2-7/h3-4,6-7H,1-2,5H2,(H2,10,13,14)
  • InChiKey: IGODEUMNQYPPKA-UHFFFAOYSA-N  


Substructure search Similarity search

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
Homo sapiens carbonic anhydrase XII Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 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 Eukaryotic-type carbonic anhydrase family 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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
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
Loa Loa (eye worm) carbonic anhydrase 3 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
Trypanosoma brucei 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 mexicana carbonic anhydrase-like protein 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) histone deacetylase 0.0047 0.0049 0.0049
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0.1474 0.3843
Schistosoma mansoni carbonic anhydrase 0.0134 0.0669 0.4349
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0248 0.1474 0.1432
Loa Loa (eye worm) carbonic anhydrase 3 0.0248 0.1474 0.1474
Echinococcus granulosus carbonic anhydrase 0.0134 0.0669 0.4349
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0134 0.0669 0.0623
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.057 0.3758 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.057 0.3758 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.1451 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 0.1474 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0248 0.1474 0.1474
Echinococcus multilocularis histone deacetylase 6 0.0054 0.01 0.0356
Schistosoma mansoni carbonic anhydrase-related 0.0134 0.0669 0.4349
Echinococcus multilocularis carbonic anhydrase 0.0134 0.0669 0.4349
Schistosoma mansoni hypothetical protein 0.0134 0.0669 0.4349
Echinococcus multilocularis carbonic anhydrase 0.0134 0.0669 0.4349
Trypanosoma brucei carbonic anhydrase-like protein 0.0248 0.1474 0.3843
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.057 0.3758 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0134 0.0669 0.0623
Plasmodium vivax histone deacetylase, putative 0.0047 0.0049 0.5
Leishmania major malonyl-coa decarboxylase-like protein 0.057 0.3758 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0.1474 0.3843
Leishmania major carbonic anhydrase-like protein 0.0248 0.1474 0.3843
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0134 0.0669 0.0623
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0134 0.0669 0.0623
Echinococcus granulosus carbonic anhydrase II 0.0248 0.1474 1
Echinococcus granulosus carbonic anhydrase 0.0134 0.0669 0.4349
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0134 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0134 0.0669 0.0669
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 0.1474 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0134 0.0669 0.0623
Schistosoma mansoni histone deacetylase hda2 0.0054 0.01 0.0356
Loa Loa (eye worm) hypothetical protein 0.0134 0.0669 0.0669
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.1451 1 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0134 0.0669 0.4349
Schistosoma mansoni carbonic anhydrase-related 0.0134 0.0669 0.4349
Echinococcus granulosus carbonic anhydrase 0.0134 0.0669 0.4349
Loa Loa (eye worm) histone deacetylase 7A 0.0047 0.0049 0.0049
Plasmodium vivax histone deacetylase 2, putative 0.0047 0.0049 0.5
Echinococcus granulosus histone deacetylase 6 0.0054 0.01 0.0356
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0248 0.1474 0.1432
Toxoplasma gondii hypothetical protein 0.0134 0.0669 1
Echinococcus multilocularis carbonic anhydrase II 0.0248 0.1474 1
Echinococcus multilocularis carbonic anhydrase 0.0134 0.0669 0.4349
Plasmodium falciparum carbonic anhydrase 0.0134 0.0669 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 81.8 nM Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay ChEMBL. 22910138
Ki (binding) = 85.1 nM Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay ChEMBL. 22910138
Ki (binding) = 453 nM Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay ChEMBL. 22910138
Ki (binding) = 2496 nM Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay ChEMBL. 22910138

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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