Detailed information for compound 159769

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.552 | Formula: C15H21N5O6S3
  • H donors: 1 H acceptors: 5 LogP: 1.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CC(OC(=O)c1cccc(c1)S(=O)(=O)/N=c\1/sc(nn1C)S(=O)(=O)N)C)C
  • InChi: 1S/C15H21N5O6S3/c1-10(9-19(2)3)26-13(21)11-6-5-7-12(8-11)29(24,25)18-14-20(4)17-15(27-14)28(16,22)23/h5-8,10H,9H2,1-4H3,(H2,16,22,23)/b18-14+
  • InChiKey: OXSZPKWHXPJDKU-NBVRZTHBSA-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
Bos taurus Carbonic anhydrase IV Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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 brucei gambiense 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
Loa Loa (eye worm) carbonic anhydrase 3 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
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
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
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
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
Echinococcus granulosus carbonic anhydrase II 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
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
Echinococcus multilocularis 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
Leishmania mexicana carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 287 aa 26.8 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 265 aa 26.0 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase IV   312 aa 259 aa 30.1 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 253 aa 26.9 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase IV   312 aa 268 aa 25.4 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase IV   312 aa 304 aa 29.6 %
Brugia malayi Carbonic anhydrase like protein 2 precursor Carbonic anhydrase IV   312 aa 268 aa 24.6 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Onchocerca volvulus Carbonic anhydrase IV   312 aa 252 aa 23.4 %
Leishmania infantum carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 26.7 %
Leishmania braziliensis carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 25.6 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative Carbonic anhydrase IV   312 aa 264 aa 25.4 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 322 aa 28.3 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 264 aa 24.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0419 0.0316 0.0978
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0263 0.0047 0.1478
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0419 0.0316 1
Leishmania major hypothetical protein, conserved 0.2184 0.3371 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.0047 0.1478
Giardia lamblia GTOR 0.0419 0.0316 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.6013 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0263 0.0047 0.1478
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0419 0.0316 0.0316
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0419 0.0316 0.0316
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0419 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0419 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0419 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0419 0.0316 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0419 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0419 0.0316 0.0978
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis conserved hypothetical protein 0.0263 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0419 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0419 0.0316 0.0978
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0419 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trypanosoma cruzi hypothetical protein, conserved 0.2103 0.3232 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0419 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0419 0.0316 0.0316
Loa Loa (eye worm) phosphatidylinositol 3 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0419 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0316 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0419 0.0316 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0263 0.0047 0.1478

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.2 nM Inhibitory activity against human carbonic anhydrase II ChEMBL. 14611846
Ki (binding) = 2.2 nM Inhibitory activity against human carbonic anhydrase II ChEMBL. 14611846
Ki (binding) = 12 nM Inhibitory activity of the compound against Carbonic anhydrase IV isolated from bovine lung ChEMBL. 14611846
Ki (binding) = 12 nM Inhibitory activity of the compound against Carbonic anhydrase IV isolated from bovine lung ChEMBL. 14611846
Ki (binding) = 18 nM Inhibitory activity of the compound against human carbonic anhydrase I (hCA I) ChEMBL. 14611846
Ki (binding) = 18 nM Inhibitory activity of the compound against human carbonic anhydrase I (hCA I) ChEMBL. 14611846

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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