Detailed information for compound 1657773

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.325 | Formula: C13H13N3O4S
  • H donors: 3 H acceptors: 3 LogP: 1.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1)Nc1ccc(cc1)OS(=O)(=O)N
  • InChi: 1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
  • InChiKey: XBROHMNXVHEVJW-UHFFFAOYSA-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 XII Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Candida albicans Involved in protection against oxidative damage Starlite/ChEMBL References
Candida glabrata CBS 138 Carbonic anhydrase 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
Leishmania infantum carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
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
Entamoeba histolytica carbonic anhydrase, putative Get druggable targets OG5_127503 All targets in OG5_127503
Leishmania mexicana 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
Schistosoma mansoni carbonic anhydrase Get druggable targets OG5_127503 All targets in OG5_127503
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania donovani carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Get druggable targets OG5_127628 All targets in OG5_127628
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Get druggable targets OG5_127503 All targets in OG5_127503
Trypanosoma congolense 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
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB Get druggable targets OG5_127503 All targets in OG5_127503
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Mycobacterium ulcerans carbonic anhydrase Get druggable targets OG5_127503 All targets in OG5_127503
Candida albicans Involved in protection against oxidative damage Get druggable targets OG5_127503 All targets in OG5_127503
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127503 All targets in OG5_127503
Echinococcus granulosus 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
Leishmania donovani 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
Leishmania infantum carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Leishmania braziliensis 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 family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Candida albicans Involved in protection against oxidative damage Get druggable targets OG5_127503 All targets in OG5_127503
Echinococcus multilocularis carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania braziliensis carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Brugia malayi Putative carbonic anhydrase 5 precursor 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 %
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) Carbonic anhydrase   219 aa 199 aa 25.6 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative carbonic anhydrase XII 354 aa 295 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.08 1 1
Echinococcus granulosus tyrosine kinase 0.0722 0.8785 0.8785
Trichomonas vaginalis conserved hypothetical protein 0.0238 0.1248 0.5
Loa Loa (eye worm) SRC-1 0.08 1 1
Entamoeba histolytica protein kinase, putative 0.0642 0.7539 1
Trichomonas vaginalis conserved hypothetical protein 0.0238 0.1248 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0722 0.8785 0.8785
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.08 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.08 1 1
Loa Loa (eye worm) TK protein kinase 0.0642 0.7539 0.7539
Echinococcus granulosus tyrosine protein kinase Btk29A 0.018 0.035 0.035
Echinococcus multilocularis tyrosine protein kinase HCK 0.0642 0.7539 0.7539
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 0.14 0.14
Echinococcus multilocularis tyrosine protein kinase Abl 0.018 0.035 0.035
Echinococcus granulosus carbonic anhydrase II 0.0248 0.14 0.14
Echinococcus multilocularis tyrosine protein kinase Fyn 0.08 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0248 0.14 0.14
Echinococcus multilocularis tyrosine protein kinase Src42A 0.07 0.8435 0.8435
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 0.14 0.14
Loa Loa (eye worm) TK protein kinase 0.0722 0.8785 0.8785
Echinococcus multilocularis tyrosine protein kinase Fyn 0.08 1 1
Schistosoma mansoni tyrosine kinase 0.018 0.035 0.035
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.08 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0248 0.14 0.14
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.08 1 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0551 0.6115 0.5
Leishmania major carbonic anhydrase family protein, putative 0.0551 0.6115 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.08 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0.14 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0722 0.8785 0.8785
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0.14 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.08 1 1
Schistosoma mansoni tyrosine kinase 0.08 1 1
Mycobacterium ulcerans carbonic anhydrase 0.0551 0.6115 1
Echinococcus granulosus tyrosine protein kinase HCK 0.0642 0.7539 0.7539
Schistosoma mansoni tyrosine kinase 0.018 0.035 0.035
Echinococcus granulosus c src tyrosine kinase 0.018 0.035 0.035
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0722 0.8785 0.8785
Brugia malayi protein-tyrosine kinase 0.0722 0.8785 0.8785
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0722 0.8785 0.8785
Echinococcus multilocularis carbonic anhydrase II 0.0248 0.14 0.14
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0248 0.14 0.14
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.018 0.035 0.035
Echinococcus granulosus tyrosine protein kinase Blk 0.0722 0.8785 0.8785
Schistosoma mansoni carbonic anhydrase 0.0551 0.6115 0.6115
Echinococcus granulosus tyrosine protein kinase Fyn 0.08 1 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0312 0.2406 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.08 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.08 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.08 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.018 0.035 0.035
Echinococcus granulosus tyrosine protein kinase Fyn 0.08 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.08 1 1
Schistosoma mansoni tyrosine kinase 0.08 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0248 0.14 0.14
Echinococcus multilocularis tyrosine protein kinase Src42A 0.08 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.07 0.8435 0.8435
Trypanosoma brucei carbonic anhydrase-like protein 0.0248 0.14 0.5
Echinococcus multilocularis c src tyrosine kinase 0.018 0.035 0.035
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.018 0.035 0.035
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.08 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.123 nM Inhibition of human carbonic anhydrase-1 ChEMBL. 23206986
Ki (binding) = 2.039 nM Inhibition of human carbonic anhydrase-2 ChEMBL. 23206986
Ki (binding) = 3.429 nM Inhibition of human carbonic anhydrase-9 ChEMBL. 23206986
Ki (binding) = 3.633 nM Inhibition of human carbonic anhydrase-12 ChEMBL. 23206986
Ki (binding) = 9.6 nM Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay ChEMBL. 23511020
Ki (binding) = 10 nM Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay ChEMBL. 22721713
Ki (binding) = 16 nM Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay ChEMBL. 22721713
Ki (binding) = 141 nM Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay ChEMBL. 23511020
Ki (binding) = 393 nM Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay ChEMBL. 22721713
Ki (binding) = 393 nM Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydrase assay ChEMBL. 23511020
Ki (binding) = 3240 nM Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay ChEMBL. 22721713

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

3 literature references were collected for this gene.

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