TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.758 | Formula: C17H16BrClN4S
H donors: 2 H acceptors: 1 LogP: 5.13 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N=C(Nc1scc(n1)c1ccccc1Cl)NCc1ccccc1.Br
InChi: 1S/C17H15ClN4S.BrH/c18-14-9-5-4-8-13(14)15-11-23-17(21-15)22-16(19)20-10-12-6-2-1-3-7-12;/h1-9,11H,10H2,(H3,19,20,21,22);1H
InChiKey: LUXTXSUVIGVSRJ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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, beta polypeptide	Starlite/ChEMBL	References
Homo sapiens	ATPase, H+/K+ exchanging, alpha polypeptide	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	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
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 japonicum	Sodium/potassium-transporting ATPase subunit alpha, 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
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	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
Onchocerca volvulus		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
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	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
Schistosoma mansoni	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
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	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
Loa Loa (eye worm)	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
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)	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

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 %

Ranking Plot

Putative Targets List

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

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6 uM	Inhibitory activity against dog gastric proton-pump enzyme H+/K+ ATPase	ChEMBL.	2153817
Inhibition (binding)	= 99 %	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

ChEMBL: CHEMBL1202262

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.

Detailed information for compound 939880