Detailed information for compound 1072193

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.523 | Formula: C14H20N4O12S3
  • H donors: 1 H acceptors: 9 LogP: 1.34 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN([C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C(=O)OCC(O[N+](=O)[O-])CO[N+](=O)[O-]
  • InChi: 1S/C14H20N4O12S3/c1-3-16(14(19)28-6-9(30-18(22)23)7-29-17(20)21)11-4-8(2)32(24,25)13-10(11)5-12(31-13)33(15,26)27/h5,8-9,11H,3-4,6-7H2,1-2H3,(H2,15,26,27)/t8-,9?,11-/m0/s1
  • InChiKey: RFISBOUXKIOATP-QCZWPSDZSA-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
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IV 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
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
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
Echinococcus granulosus carbonic anhydrase II 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
Trypanosoma brucei 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
Echinococcus multilocularis 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
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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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 mexicana 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
Trypanosoma cruzi carbonic anhydrase-like protein, putative 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 brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase IV 312 aa 270 aa 26.7 %
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
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.1928 0.3395
Echinococcus multilocularis carbonic anhydrase 0.0101 0.1928 0.3395
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.5679 1
Schistosoma mansoni hypothetical protein 0.0171 0.4233 0.7455
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0101 0.1928 0.3395
Brugia malayi MH2 domain containing protein 0.0125 0.2743 0.483
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0207 0.0207
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.1928 0.3395
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0163 0.3998 0.3998
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0163 0.3998 0.3998
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0124 0.0219
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0124 0.0219
Leishmania major carbonic anhydrase-like protein 0.0214 0.5679 0.5679
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.1928 0.3395
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.5679 1
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.5679 1
Echinococcus granulosus carbonic anhydrase 0.0101 0.1928 0.3395
Schistosoma mansoni hypothetical protein 0.0101 0.1928 0.3395
Echinococcus multilocularis carbonic anhydrase 0.0101 0.1928 0.3395
Toxoplasma gondii hypothetical protein 0.0101 0.1928 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0124 0.0219
Loa Loa (eye worm) hypothetical protein 0.0101 0.1928 0.3395
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.2743 0.483
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0124 0.0219
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0207 0.0207
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.1928 0.3395
Echinococcus granulosus carbonic anhydrase II 0.0214 0.5679 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.5679 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.1928 0.3395
Echinococcus granulosus geminin 0.0171 0.4233 0.7455
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.5679 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.1928 0.3395
Schistosoma mansoni carbonic anhydrase 0.0101 0.1928 0.3395
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.5679 1
Echinococcus granulosus carbonic anhydrase 0.0101 0.1928 0.3395
Echinococcus multilocularis carbonic anhydrase 0.0101 0.1928 0.3395
Schistosoma mansoni hypothetical protein 0.0171 0.4233 0.7455
Mycobacterium tuberculosis Conserved hypothetical protein 0.0182 0.4607 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0163 0.3998 0.3998
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0124 0.0219
Echinococcus multilocularis geminin 0.0171 0.4233 0.7455
Loa Loa (eye worm) hypothetical protein 0.0101 0.1928 0.3395
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.5679 0.5679
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.1928 0.3395
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0124 0.0219
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0124 0.0219
Plasmodium falciparum carbonic anhydrase 0.0101 0.1928 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.5679 0.5679
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0049 0.0207 0.0207
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0059 0.0558 0.0558
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0124 0.0219
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0049 0.0207 0.0207
Mycobacterium ulcerans hypothetical protein 0.0182 0.4607 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.1928 0.3395
Echinococcus granulosus carbonic anhydrase 0.0101 0.1928 0.3395
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.2743 0.483
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0124 0.0219
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.5679 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.1928 0.3395
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.5679 0.5679

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 63 nM Inhibition of human carbonic anhydrase 2 by CO2 hydrase stopped flow assay ChEMBL. 19854054
Ki (binding) = 1520 nM Inhibition of human carbonic anhydrase 1 by CO2 hydrase stopped flow assay ChEMBL. 19854054
Ki (binding) = 3905 nM Inhibition of human carbonic anhydrase 4 by CO2 hydrase stopped flow assay ChEMBL. 19854054

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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