Detailed information for compound 1011487

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.258 | Formula: C15H13BrN4O3S
  • H donors: 4 H acceptors: 3 LogP: 1.79 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NNC(=O)c1[nH]c2c(c1c1cccc(c1)Br)cc(cc2)S(=O)(=O)N
  • InChi: 1S/C15H13BrN4O3S/c16-9-3-1-2-8(6-9)13-11-7-10(24(18,22)23)4-5-12(11)19-14(13)15(21)20-17/h1-7,19H,17H2,(H,20,21)(H2,18,22,23)
  • InChiKey: LOUMFRZBAXRSLT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Candida albicans Involved in protection against oxidative damage Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 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 leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 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
Candida albicans Involved in protection against oxidative damage Get druggable targets OG5_127503 All targets in OG5_127503
Entamoeba histolytica carbonic anhydrase, putative Get druggable targets OG5_127503 All targets in OG5_127503
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
Leishmania donovani carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Leishmania braziliensis carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Leishmania major carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Leishmania infantum carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Mycobacterium ulcerans carbonic anhydrase Get druggable targets OG5_127503 All targets in OG5_127503
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica carbonic anhydrase, putative 0.0275 0.2737 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0156 0.1451 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0 0.5
Leishmania major carbonic anhydrase family protein, putative 0.0275 0.2737 1
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.1049 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0335 0.1223
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0335 0.1223
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0119 0.1049 0.7229
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0335 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0335 0.0335
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Mycobacterium ulcerans carbonic anhydrase 0.0119 0.1049 0.3832
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0335 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0335 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0335 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.1049 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Mycobacterium ulcerans carbonic anhydrase 0.0275 0.2737 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0335 0.1223
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0 0.5
Toxoplasma gondii exonuclease III APE 0.0022 0 0.5
Schistosoma mansoni carbonic anhydrase 0.0275 0.2737 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0335 0.0335
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0275 0.2737 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 87 nM inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay ChEMBL. 20299219
Kinact (binding) = 5.5 10'6nM Inhibition of human recombinant CA3 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 8.5 nM Inhibition of human recombinant CA14 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 54.1 nM Inhibition of human recombinant CA2 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 57 nM Inhibition of mouse recombinant CA15 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 70 nM Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 72 nM Inhibition of human recombinant CA7 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 510 nM Inhibition of human recombinant CA1 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 682 nM Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 790 nM Inhibition of human recombinant CA5A by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 858 nM Inhibition of human recombinant CA5B by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 867 nM Inhibition of mouse recombinant CA13 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 5525 nM Inhibition of human recombinant CA4 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 5760 nM Inhibition of human recombinant CA6 by stopped-flow CO2 hydration method ChEMBL. 18819811

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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