Detailed information for compound 1730796

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.446 | Formula: C17H22N4O4S
  • H donors: 4 H acceptors: 3 LogP: 2 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOc1ccc(cc1)NC(=O)Nc1ccc(cc1)NS(=O)(=O)N
  • InChi: 1S/C17H22N4O4S/c1-2-3-12-25-16-10-8-14(9-11-16)20-17(22)19-13-4-6-15(7-5-13)21-26(18,23)24/h4-11,21H,2-3,12H2,1H3,(H2,18,23,24)(H2,19,20,22)
  • InChiKey: BUWQWBZGHDKVMU-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 I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase XII Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX 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 II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Trypanosoma brucei gambiense 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
Leishmania infantum 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
Leishmania braziliensis carbonic anhydrase family protein, putative 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
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
Candida albicans Involved in protection against oxidative damage Get druggable targets OG5_127503 All targets in OG5_127503
Mycobacterium ulcerans carbonic anhydrase 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase 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
Leishmania donovani carbonic anhydrase family protein, 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
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 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
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
Trypanosoma brucei 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
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 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
Leishmania infantum carbonic anhydrase family protein, putative Get druggable targets OG5_127503 All targets in OG5_127503
Schistosoma mansoni carbonic anhydrase Get druggable targets OG5_127503 All targets in OG5_127503
Leishmania major carbonic anhydrase-like protein 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
Trypanosoma cruzi carbonic anhydrase-like protein, putative 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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
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 brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
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 carbonic anhydrase II 0.0248 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0 0.5
Schistosoma mansoni carbonic anhydrase 0.0551 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0248 0 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0248 0 0.5
Mycobacterium ulcerans carbonic anhydrase 0.0551 1 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0312 0.2135 0.5
Leishmania major carbonic anhydrase family protein, putative 0.0551 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0248 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0248 0 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0551 1 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0248 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0248 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.446 nM Inhibition of human carbonic anhydrase-1 ChEMBL. 23206986
Ki (binding) = 2.139 nM Inhibition of human carbonic anhydrase-2 ChEMBL. 23206986
Ki (binding) = 3.429 nM Inhibition of human carbonic anhydrase-9 ChEMBL. 23206986
Ki (binding) = 3.679 nM Inhibition of human carbonic anhydrase-12 ChEMBL. 23206986
Ki (binding) = 13.9 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) = 135 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

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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