Detailed information for compound 261844

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 293.345 | Formula: C12H15N5O2S
  • H donors: 3 H acceptors: 2 LogP: 0.88 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc([nH]c1C)c1csc(n1)N=C(N)N
  • InChi: 1S/C12H15N5O2S/c1-3-19-10(18)7-4-8(15-6(7)2)9-5-20-12(16-9)17-11(13)14/h4-5,15H,3H2,1-2H3,(H4,13,14,16,17)
  • InChiKey: CSGVCYAMCSWQBQ-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 ATPase, H+/K+ exchanging, alpha polypeptide Starlite/ChEMBL References
Homo sapiens ATPase, H+/K+ exchanging, beta polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha, putative Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127003 All targets in OG5_127003
Mycobacterium ulcerans metal cation transporter p-type ATPase a Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127003 All targets in OG5_127003
Echinococcus multilocularis Na+:K+ ATPase alpha subunit Get druggable targets OG5_127003 All targets in OG5_127003
Candida albicans similar to Pichia farinosa Acu1p, putative P-type ATPase involved in high affinity uptake of potassium or sodium (CAF22247) Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) Na,K-ATPase alpha subunit Get druggable targets OG5_127003 All targets in OG5_127003
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha, putative Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha, putative Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum ko:K01538 Na+/K+-exchanging ATPase [EC3.6.3.9], putative Get druggable targets OG5_127003 All targets in OG5_127003
Candida albicans similar to Pichia farinosa Acu1p, putative P-type ATPase involved in high affinity uptake of potassium or sodium (CAF22247) Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127003 All targets in OG5_127003
Brugia malayi Na,K-ATPase alpha subunit Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha, putative Get druggable targets OG5_127003 All targets in OG5_127003
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma mansoni na+/k+ atpase alpha subunit Get druggable targets OG5_127003 All targets in OG5_127003
Giardia lamblia Potassium-transporting ATPase alpha chain 1 Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha-1 precursor, putative Get druggable targets OG5_127003 All targets in OG5_127003
Echinococcus granulosus Na:K ATPase alpha subunit Get druggable targets OG5_127003 All targets in OG5_127003

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 ATPase, H+/K+ exchanging, alpha polypeptide 1035 aa 861 aa 26.8 %
Echinococcus granulosus sodium:potassium dependent atpase beta subunit ATPase, H+/K+ exchanging, beta polypeptide 291 aa 264 aa 28.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1523 0.5114 0.5098
Echinococcus granulosus nervana 2 0.0077 0.0179 0.0128
Brugia malayi Na,K-ATPase alpha subunit 0.004 0.0051 0.0019
Echinococcus multilocularis nervana 2 0.0077 0.0179 0.0128
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2955 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1523 0.5114 0.5089
Trichomonas vaginalis conserved hypothetical protein 0.1453 0.4874 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1453 0.4874 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2955 1 1
Onchocerca volvulus 0.0077 0.0179 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1386 0.4647 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0179 0.0179
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0077 0.0179 0.0128
Echinococcus granulosus carbonic anhydrase 0.1523 0.5114 0.5089
Leishmania major carbonic anhydrase-like protein 0.2955 1 1
Schistosoma mansoni hypothetical protein 0.1523 0.5114 0.5089
Loa Loa (eye worm) hypothetical protein 0.1523 0.5114 0.5114
Echinococcus granulosus carbonic anhydrase II 0.2955 1 1
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0077 0.0179 0.0128
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2955 1 0.5
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0077 0.0179 0.0128
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2955 1 1
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0034 0.0033 0.0033
Plasmodium falciparum carbonic anhydrase 0.1523 0.5114 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0077 0.0179 0.0128
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.004 0.0051 0.5
Onchocerca volvulus 0.0077 0.0179 1
Toxoplasma gondii hypothetical protein 0.1523 0.5114 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2955 1 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1523 0.5114 0.5114
Echinococcus multilocularis nervana 2 0.0077 0.0179 0.0128
Echinococcus multilocularis nervana 2 0.0077 0.0179 0.0128
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1523 0.5114 0.5098
Trypanosoma brucei carbonic anhydrase-like protein 0.2955 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.1523 0.5114 0.5089
Mycobacterium ulcerans carbonic anhydrase 0.1386 0.4647 0.953
Loa Loa (eye worm) hypothetical protein 0.0031 0.0021 0.0021
Echinococcus multilocularis carbonic anhydrase 0.1523 0.5114 0.5089
Echinococcus multilocularis nervana 2 0.0077 0.0179 0.0128
Loa Loa (eye worm) carbonic anhydrase 3 0.2955 1 1
Schistosoma mansoni carbonic anhydrase 0.1386 0.4647 0.4619
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0077 0.0179 0.0128
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1523 0.5114 0.5098
Schistosoma mansoni carbonic anhydrase 0.1523 0.5114 0.5089
Echinococcus multilocularis carbonic anhydrase 0.1523 0.5114 0.5089
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0898 0.298 0.8602
Entamoeba histolytica carbonic anhydrase, putative 0.1386 0.4647 0.5
Echinococcus granulosus nervana 2 0.0077 0.0179 0.0128
Loa Loa (eye worm) hypothetical protein 0.0077 0.0179 0.0179
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0077 0.0179 0.0128
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0077 0.0179 0.0128
Loa Loa (eye worm) hypothetical protein 0.1523 0.5114 0.5114
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2955 1 1
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0077 0.0179 0.0128
Schistosoma mansoni carbonic anhydrase-related 0.1523 0.5114 0.5089
Loa Loa (eye worm) hypothetical protein 0.004 0.0051 0.0051
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0077 0.0179 0.0128
Echinococcus granulosus carbonic anhydrase 0.1523 0.5114 0.5089
Echinococcus granulosus nervana 2 0.0077 0.0179 0.0128
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0964 0.3207 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0077 0.0179 0.0128
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0077 0.0179 0.0128
Echinococcus multilocularis carbonic anhydrase II 0.2955 1 1
Loa Loa (eye worm) hypothetical protein 0.211 0.7115 0.7115
Schistosoma mansoni transmemberane protein 0.0077 0.0179 0.0128
Mycobacterium ulcerans carbonic anhydrase 0.1453 0.4874 1
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.004 0.0051 0.0051
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1523 0.5114 0.5098
Echinococcus granulosus carbonic anhydrase 0.1523 0.5114 0.5089
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1523 0.5114 0.5098
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0077 0.0179 0.0128
Loa Loa (eye worm) hypothetical protein 0.0026 0.0007 0.0007
Echinococcus granulosus nervana 2 0.0077 0.0179 0.0128
Schistosoma mansoni carbonic anhydrase-related 0.1523 0.5114 0.5089

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 uM Inhibitory activity against dog gastric proton-pump enzyme H+/K+ ATPase ChEMBL. 2153817
IC50 (binding) = 7 uM Inhibitory activity against dog gastric proton-pump enzyme H+/K+ ATPase ChEMBL. 2153817
Inhibition (binding) = 91 % Percent inhibition of gastric proton-pump enzyme H+/K+ ATPase was determined at 50 uM ChEMBL. 2153817
Inhibition (binding) = 91 % Percent inhibition of gastric proton-pump enzyme H+/K+ ATPase was determined at 50 uM ChEMBL. 2153817

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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