Detailed information for compound 941415

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.102 | Formula: C26H37ClN2O2S
  • H donors: 1 H acceptors: 2 LogP: 7.88 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(CCCC)CCCOc1ccc(cc1)/C=C/c1nc2c(s1)cccc2.Cl.O
  • InChi: 1S/C26H34N2OS.ClH.H2O/c1-3-5-18-28(19-6-4-2)20-9-21-29-23-15-12-22(13-16-23)14-17-26-27-24-10-7-8-11-25(24)30-26;;/h7-8,10-17H,3-6,9,18-21H2,1-2H3;1H;1H2/b17-14+;;
  • InChiKey: XSEINTPVDVDRRX-WTLOABTRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
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
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
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, putative 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
Loa Loa (eye worm) hypothetical protein 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 mansoni na+/k+ atpase alpha subunit 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
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
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
Echinococcus granulosus Na:K ATPase alpha subunit 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
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
Loa Loa (eye worm) Na,K-ATPase alpha subunit 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
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus sodium:potassium dependent atpase beta subunit ATPase, H+/K+ exchanging, beta polypeptide 291 aa 264 aa 28.0 %
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 ATPase, H+/K+ exchanging, alpha polypeptide 1035 aa 861 aa 26.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0014 0.0706 0.7455
Onchocerca volvulus 0.0077 1 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.001 0.0107 0.0238
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0038 0.4305 1
Onchocerca volvulus 0.0077 1 1
Leishmania major calcium-transporting ATPase, putative 0.0015 0.091 1
Echinococcus multilocularis nervana 2 0.0077 1 1
Leishmania major calcium motive p-type ATPase, putative 0.0015 0.091 1
Echinococcus granulosus nervana 2 0.0077 1 1
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0077 1 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0015 0.091 0.022
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0015 0.091 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0015 0.091 0.022
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0015 0.091 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0015 0.091 0.022
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0077 1 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.004 0.4509 0.4093
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0077 1 1
Echinococcus multilocularis nervana 2 0.0077 1 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0015 0.091 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0015 0.091 0.022
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0015 0.091 0.022
Echinococcus multilocularis nervana 2 0.0077 1 1
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0015 0.091 0.022
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0015 0.091 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0077 1 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0015 0.091 1
Plasmodium falciparum calcium-transporting ATPase 0.0015 0.091 0.5
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.004 0.4509 1
Echinococcus granulosus nervana 2 0.0077 1 1
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0034 0.3707 0.3639
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0033 0.3503 0.5
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0015 0.091 0.022
Plasmodium vivax P-type ATPase4, putative 0.0015 0.091 0.5
Toxoplasma gondii P-type ATPase4, putative 0.0015 0.091 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0014 0.0706 0.7455
Loa Loa (eye worm) hypothetical protein 0.0026 0.2593 0.2512
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0014 0.0706 0.7755
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0077 1 1
Echinococcus granulosus nervana 2 0.0077 1 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0015 0.091 0.022
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0077 1 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0015 0.091 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0014 0.0706 0.7455
Echinococcus granulosus calcium transporting atpase 0.0015 0.091 0.022
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0014 0.0706 0.7755
Brugia malayi Membrane calcium atpase protein 3 0.0015 0.091 0.2018
Trypanosoma brucei calcium-translocating P-type ATPase 0.0015 0.091 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0014 0.0706 0.7455
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0015 0.091 0.022
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0077 1 1
Plasmodium vivax calcium-transporting ATPase, putative 0.0015 0.091 0.5
Echinococcus multilocularis calcium transporting atpase 0.0015 0.091 0.022
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0015 0.091 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.3213 0.3139
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0077 1 1
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0015 0.091 0.022
Brugia malayi Na,K-ATPase alpha subunit 0.004 0.4509 1
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Leishmania major P-type ATPase, putative 0.0015 0.091 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.2303 0.2219
Loa Loa (eye worm) hypothetical protein 0.004 0.4509 0.445
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0014 0.0706 0.7455
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.004 0.4509 0.4093
Echinococcus granulosus nervana 2 0.0077 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0077 1 1
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0015 0.091 0.022
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0034 0.3707 0.822
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.004 0.4509 0.445
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0077 1 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0014 0.0706 0.7455
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0015 0.091 0.5
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0015 0.091 1
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0015 0.091 0.022
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0015 0.091 0.022
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.004 0.4509 0.4093
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0014 0.0706 0.7755
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0015 0.091 0.2018
Echinococcus granulosus Na:K ATPase alpha subunit 0.004 0.4509 0.4093
Schistosoma mansoni transmemberane protein 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0706 0.0605
Echinococcus multilocularis nervana 2 0.0077 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.25 uM Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine ChEMBL. 2842503
IC50 (functional) = 0.26 uM Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by dibutyryl cyclic adenosine 3', 5' -monophosphate (dcAMP) ChEMBL. 2842503
Inhibition (binding) = 18 uM Evaluated for the inhibition of H+/K+ ATPase enzyme from fundic mucosa of white rabbits ChEMBL. 2842503

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.