Detailed information for compound 1012889

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.388 | Formula: C16H16N4O4S
  • H donors: 4 H acceptors: 3 LogP: 1.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1c([nH]c2c1cc(cc2)S(=O)(=O)N)C(=O)NN
  • InChi: 1S/C16H16N4O4S/c1-24-10-4-2-3-9(7-10)14-12-8-11(25(18,22)23)5-6-13(12)19-15(14)16(21)20-17/h2-8,19H,17H2,1H3,(H,20,21)(H2,18,22,23)
  • InChiKey: XMVMNUZFCYFGLW-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
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 ulcerans carbonic anhydrase 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
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 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
Leishmania infantum 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
Schistosoma mansoni carbonic anhydrase 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 major 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
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 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

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
Schistosoma mansoni carbonic anhydrase 0.0275 1 1
Onchocerca volvulus 0.0035 0.033 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0275 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.033 0.282
Plasmodium vivax hypothetical protein, conserved 0.0035 0.033 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.3709 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0056 0.1168 0.1101
Loa Loa (eye worm) hypothetical protein 0.0035 0.033 0.3241
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.3709 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.1168 1
Brugia malayi beta-lactamase 0.0035 0.033 0.282
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.033 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.033 0.3241
Loa Loa (eye worm) beta-lactamase 0.0035 0.033 0.3241
Onchocerca volvulus 0.0035 0.033 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.1168 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.1168 0.0868
Mycobacterium ulcerans carbonic anhydrase 0.0275 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.033 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.033 0.282
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.1168 0.0868
Onchocerca volvulus 0.0035 0.033 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.033 0.3241
Loa Loa (eye worm) hypothetical protein 0.0035 0.033 0.3241
Mycobacterium ulcerans carbonic anhydrase 0.0119 0.3709 0.3494
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.1168 1
Toxoplasma gondii ABC1 family protein 0.0035 0.033 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.7949 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.1168 0.1168
Brugia malayi beta-lactamase family protein 0.0035 0.033 0.282
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0156 0.5207 0.6401
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.033 0.282
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.033 0.033
Loa Loa (eye worm) hypothetical protein 0.0035 0.033 0.3241
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.1168 0.0868
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.033 0.282
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0119 0.3709 0.4435
Loa Loa (eye worm) hypothetical protein 0.0035 0.033 0.3241
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.033 0.033
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.1017 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.033 0.5
Leishmania major carbonic anhydrase family protein, putative 0.0275 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.033 0.3241

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 128 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) = 7.4 nM Inhibition of human recombinant CA2 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 8.8 nM Inhibition of human recombinant CA14 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 49 nM Inhibition of mouse recombinant CA15 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 69 nM Inhibition of human recombinant CA7 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 71 nM Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 78 nM Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 342 nM Inhibition of human recombinant CA1 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 791 nM Inhibition of human recombinant CA5A by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 810 nM Inhibition of mouse recombinant CA13 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 924 nM Inhibition of human recombinant CA5B by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 5740 nM Inhibition of human recombinant CA4 by stopped-flow CO2 hydration method ChEMBL. 18819811
Kinact (binding) = 7490 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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