Detailed information for compound 49062

Basic information

Technical information
  • TDR Targets ID: 49062
  • Name: 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(4-su lfamoylanilino)ethyl]anilino)ethyl]anilino]ac etic acid
  • MW: 514.551 | Formula: C24H26N4O7S
  • H donors: 5 H acceptors: 7 LogP: 2.22 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN(c1ccccc1O)CCN(c1ccccc1O)CC(=O)Nc1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C24H26N4O7S/c25-36(34,35)18-11-9-17(10-12-18)26-23(31)15-27(19-5-1-3-7-21(19)29)13-14-28(16-24(32)33)20-6-2-4-8-22(20)30/h1-12,29-30H,13-16H2,(H,26,31)(H,32,33)(H2,25,34,35)
  • InChiKey: XYPTTWPPCIBDMD-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[(2-hydroxyphenyl)-[2-[(2-hydroxyphenyl)-[2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl]amino]ethyl]amino]ethanoic acid
  • 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-keto-2-(4-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid
  • 2-[(2-hydroxyphenyl)-[2-[(2-hydroxyphenyl)-[2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl]amino]ethyl]amino]acetic acid
  • 2-[(2-hydroxyphenyl)-[2-[(2-hydroxyphenyl)-[2-keto-2-[(4-sulfamoylphenyl)amino]ethyl]amino]ethyl]amino]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Carbonic anhydrase IV Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
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
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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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
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
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
Leishmania mexicana carbonic anhydrase-like protein 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
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
Trypanosoma brucei gambiense 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
Brugia malayi Eukaryotic-type carbonic anhydrase family 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 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 major 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
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 253 aa 26.9 %
Onchocerca volvulus Carbonic anhydrase IV   312 aa 252 aa 23.4 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
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 264 aa 24.2 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative Carbonic anhydrase IV   312 aa 264 aa 25.4 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase IV   312 aa 259 aa 30.1 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 322 aa 28.3 %
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 %
Leishmania infantum carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 26.7 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase IV   312 aa 304 aa 29.6 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase IV   312 aa 268 aa 25.4 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 265 aa 26.0 %
Leishmania braziliensis carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 25.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.025 0.9992 0.9992
Echinococcus granulosus voltage dependent calcium channel 0.025 0.9992 0.9992
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.025 0.9992 0.9992
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.7596 0.6334
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.7596 0.7596
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.7596 0.7596
Loa Loa (eye worm) hypothetical protein 0.025 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.7596 0.7596
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.7596 0.7596
Echinococcus multilocularis voltage dependent calcium channel 0.025 0.9992 0.9992
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.7596 0.6334
Echinococcus multilocularis sodium channel protein 0.0106 0.0364 0.0364
Loa Loa (eye worm) calcium channel 0.025 0.9992 0.9992
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.7596 0.7596
Schistosoma mansoni pyruvate dehydrogenase 0.0236 0.9069 0.9069
Echinococcus multilocularis voltage dependent calcium channel 0.025 0.9992 0.9992
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.7596 0.7596
Trypanosoma brucei developmentally regulated phosphoprotein 0.025 1 1
Loa Loa (eye worm) hypothetical protein 0.025 0.9992 0.9992
Echinococcus granulosus carbonic anhydrase II 0.0214 0.7596 0.7596
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.025 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.025 0.9992 0.9992
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.025 1 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0106 0.0364 0.0364
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.025 0.9992 0.9992
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.025 0.9992 0.9992
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.025 0.9992 0.9992
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.025 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0101 0.005 1
Plasmodium falciparum carbonic anhydrase 0.0101 0 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.025 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0236 0.9069 0.9069
Schistosoma mansoni voltage-gated cation channel 0.025 0.9992 0.9992
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.7596 0.7596
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.7596 0.6334
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.025 0.9992 0.9992
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.025 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.025 1 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.025 0.9992 0.9992
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.025 0.9992 0.9992
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.025 0.9992 0.9992

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 175 nm Inhibitory activity against Human carbonic anhydrase II ChEMBL. 11906288
Ki (binding) = 175 nm Inhibitory activity against Human carbonic anhydrase II ChEMBL. 11906288
Ki (binding) = 320 nm Inhibitory activity against bovine carbonic anhydrase IV ChEMBL. 11906288
Ki (binding) = 320 nm Inhibitory activity against bovine carbonic anhydrase IV ChEMBL. 11906288
Ki (binding) = 11500 nm Inhibitory activity against Human carbonic anhydrase I ChEMBL. 11906288
Ki (binding) = 11500 nm Inhibitory activity against Human carbonic anhydrase I ChEMBL. 11906288

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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