Detailed information for compound 160124

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.578 | Formula: C16H23N5O7S3
  • H donors: 1 H acceptors: 5 LogP: 0.64 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCOCCOC(=O)c1ccc(cc1)S(=O)(=O)/N=c\1/sc(nn1C)S(=O)(=O)N)C
  • InChi: 1S/C16H23N5O7S3/c1-20(2)8-9-27-10-11-28-14(22)12-4-6-13(7-5-12)31(25,26)19-15-21(3)18-16(29-15)30(17,23)24/h4-7H,8-11H2,1-3H3,(H2,17,23,24)/b19-15+
  • InChiKey: SFEJKVIUEGSERT-XDJHFCHBSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Bos taurus Carbonic anhydrase IV Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Eukaryotic-type carbonic anhydrase family 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
Brugia malayi Putative carbonic anhydrase 5 precursor 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
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 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
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
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 multilocularis carbonic anhydrase 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
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
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
Leishmania mexicana carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 287 aa 26.8 %
Leishmania infantum carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 26.7 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase IV   312 aa 268 aa 25.4 %
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 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase IV   312 aa 259 aa 30.1 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative Carbonic anhydrase IV   312 aa 264 aa 25.4 %
Onchocerca volvulus Carbonic anhydrase IV   312 aa 252 aa 23.4 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase IV   312 aa 304 aa 29.6 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 265 aa 26.0 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 264 aa 24.2 %
Brugia malayi Carbonic anhydrase like protein 2 precursor Carbonic anhydrase IV   312 aa 268 aa 24.6 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 322 aa 28.3 %
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 tyrosine kinase 0.074 0.0412 0.0412
Schistosoma mansoni sodium-bile acid cotransporter related 0.4185 0.386 0.386
Echinococcus granulosus sodium bile acid cotransporter 1.0322 1 1
Onchocerca volvulus 1.0322 1 0.5
Schistosoma mansoni tyrosine kinase 0.074 0.0412 0.0412
Brugia malayi Protein kinase domain containing protein 0.1331 0.1003 0.0993
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.074 0.0412 0.0401
Schistosoma mansoni tyrosine kinase 0.034 0.0012 0.0012
Echinococcus granulosus insulin growth factor 1 receptor beta 0.074 0.0412 0.0401
Schistosoma mansoni tyrosine kinase 0.034 0.0012 0.0012
Echinococcus multilocularis sodium bile acid cotransporter 1.0322 1 1
Schistosoma mansoni sodium-bile acid cotransporter related 1.0322 1 1
Loa Loa (eye worm) TK/INSR protein kinase 0.074 0.0412 0.0401
Echinococcus multilocularis insulin receptor 0.074 0.0412 0.0401
Loa Loa (eye worm) hypothetical protein 1.0322 1 1
Echinococcus multilocularis sodium bile acid cotransporter 1.0322 1 1
Loa Loa (eye worm) hypothetical protein 0.116 0.0833 0.0822
Brugia malayi Protein kinase domain containing protein 0.0412 0.0084 0.0072
Echinococcus granulosus sodium bile acid cotransporter 1.0322 1 1
Loa Loa (eye worm) TK/ALK protein kinase 0.133 0.1003 0.0992
Loa Loa (eye worm) hypothetical protein 0.04 0.0072 0.006
Echinococcus granulosus insulin receptor 0.074 0.0412 0.0401
Echinococcus multilocularis sodium bile acid cotransporter 1.0322 1 1
Schistosoma mansoni sodium-bile acid cotransporter 0.6136 0.5812 0.5812
Brugia malayi Protein kinase domain containing protein 0.074 0.0412 0.0401
Echinococcus granulosus sodium bile acid cotransporter 1.0322 1 1
Schistosoma mansoni tyrosine kinase 0.034 0.0012 0.0012

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.7 nM Inhibitory activity against human carbonic anhydrase II ChEMBL. 14611846
Ki (binding) = 1.7 nM Inhibitory activity against human carbonic anhydrase II ChEMBL. 14611846
Ki (binding) = 9 nM Inhibitory activity of the compound against Carbonic anhydrase IV isolated from bovine lung ChEMBL. 14611846
Ki (binding) = 9 nM Inhibitory activity of the compound against Carbonic anhydrase IV isolated from bovine lung ChEMBL. 14611846
Ki (binding) = 13 nM Inhibitory activity of the compound against human carbonic anhydrase I (hCA I) ChEMBL. 14611846
Ki (binding) = 13 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.