Detailed information for compound 1473549

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.222 | Formula: C13H12BrN3O3S
  • H donors: 3 H acceptors: 3 LogP: 1.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Br)Nc1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C13H12BrN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
  • InChiKey: DXQKMYKLTXOZRT-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
Mycobacterium tuberculosis Beta-carbonic anhydrase References
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) References
Candida glabrata CBS 138 Carbonic anhydrase Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Homo sapiens carbonic anhydrase XII Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Trypanosoma congolense hypothetical protein, conserved Get druggable targets OG5_129533 All targets in OG5_129533
Mycobacterium tuberculosis Probable conserved transmembrane protein Get druggable targets OG5_129533 All targets in OG5_129533
Mycobacterium ulcerans carbonic anhydrase Get druggable targets OG5_135410 All targets in OG5_135410
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_135410 All targets in OG5_135410
Plasmodium yoelii sulfate permease family protein Get druggable targets OG5_129533 All targets in OG5_129533
Leishmania mexicana carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_129533 All targets in OG5_129533
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP Get druggable targets OG5_129533 All targets in OG5_129533
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP Get druggable targets OG5_129533 All targets in OG5_129533
Neospora caninum hypothetical protein Get druggable targets OG5_129533 All targets in OG5_129533
Chlamydia trachomatis sulfate transporter Get druggable targets OG5_129533 All targets in OG5_129533
Trypanosoma congolense carbonic anhydrase-like protein 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
Schistosoma mansoni carbonic anhydrase Get druggable targets OG5_127503 All targets in OG5_127503
Mycobacterium ulcerans integral membrane transporter Get druggable targets OG5_129533 All targets in OG5_129533
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Candida albicans hypothetical protein Get druggable targets OG5_135410 All targets in OG5_135410
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein Get druggable targets OG5_129533 All targets in OG5_129533
Plasmodium vivax sulfate transporter, putative Get druggable targets OG5_129533 All targets in OG5_129533
Leishmania major 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
Candida albicans Involved in protection against oxidative damage 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 ulcerans carbonic anhydrase Get druggable targets OG5_127503 All targets in OG5_127503
Leishmania donovani carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Plasmodium berghei inorganic anion antiporter, putative Get druggable targets OG5_129533 All targets in OG5_129533
Trypanosoma congolense Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative Get druggable targets OG5_129533 All targets in OG5_129533
Mycobacterium tuberculosis Beta-carbonic anhydrase Get druggable targets OG5_135410 All targets in OG5_135410
Plasmodium knowlesi sulfate transporter, putative Get druggable targets OG5_129533 All targets in OG5_129533
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative Get druggable targets OG5_129533 All targets in OG5_129533
Theileria parva sulfate transporter, putative Get druggable targets OG5_129533 All targets in OG5_129533
Leishmania infantum carbonic anhydrase-like 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 japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative 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_127628 All targets in OG5_127628
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter Get druggable targets OG5_129533 All targets in OG5_129533
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative Get druggable targets OG5_129533 All targets in OG5_129533
Leishmania braziliensis carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Loa Loa (eye worm) carbonic anhydrase 3 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 braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Babesia bovis sulfate transporter, putative Get druggable targets OG5_129533 All targets in OG5_129533
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
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_135410 All targets in OG5_135410
Leishmania major carbonic anhydrase-like protein 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
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative Get druggable targets OG5_129533 All targets in OG5_129533
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
Candida albicans hypothetical protein Get druggable targets OG5_135410 All targets in OG5_135410
Echinococcus multilocularis carbonic anhydrase II 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
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) Get druggable targets OG5_129533 All targets in OG5_129533
Leishmania infantum carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Mycobacterium leprae Probable transmembrane transport protein Get druggable targets OG5_129533 All targets in OG5_129533

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi carbonic anhydrase-like protein, putative carbonic anhydrase XII 354 aa 295 aa 23.1 %
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) Carbonic anhydrase   219 aa 199 aa 25.6 %
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 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 0.0248 0.0765 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0248 0.0765 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0463 0.2566 0.3016
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0285 0.1075 0.1263
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1175 0.8508 1
Schistosoma mansoni carbonic anhydrase 0.0335 0.1492 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0.0765 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 0.0765 0.3708
Leishmania major carbonic anhydrase family protein, putative 0.0335 0.1492 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0248 0.0765 0.5
Onchocerca volvulus Putative sulfate transporter 0.0247 0.0755 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0335 0.1492 1
Trichomonas vaginalis conserved hypothetical protein 0.1353 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1353 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 0.0765 0.3708
Entamoeba histolytica carbonic anhydrase, putative 0.0335 0.1492 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0248 0.0765 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0248 0.0765 0.5
Onchocerca volvulus 0.0247 0.0755 0.5
Echinococcus granulosus carbonic anhydrase II 0.0248 0.0765 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0248 0.0765 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0.0765 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.4 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) = 7.5 nM Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay ChEMBL. 21145236
Ki (binding) = 7.9 nM Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 min by CO2 hydration assay ChEMBL. 21361354
Ki (binding) = 69.3 nM Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay ChEMBL. 21361354
Ki (binding) = 87.1 nM Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay ChEMBL. 21145236
Ki (binding) = 1290 nM Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay ChEMBL. 21145236
Ki (binding) = 1290 nM Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO2 hydration assay ChEMBL. 21361354
Ki (binding) = 1465 nM Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay ChEMBL. 21361354

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

2 literature references were collected for this gene.

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