TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 457.071 | Formula: C26H33ClN2OS
H donors: 0 H acceptors: 1 LogP: 7.77 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CCCCN(CCCC)CCCOc1ccc(cc1)c1csc(n1)c1ccc(cc1)Cl
InChi: 1S/C26H33ClN2OS/c1-3-5-16-29(17-6-4-2)18-7-19-30-24-14-10-21(11-15-24)25-20-31-26(28-25)22-8-12-23(27)13-9-22/h8-15,20H,3-7,16-19H2,1-2H3
InChiKey: QYVJGJQKHPENNQ-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
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit alpha, 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
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	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	ko:K01538 Na+/K+-exchanging ATPase [EC3.6.3.9], 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
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	Get druggable targets OG5_127003	All targets in OG5_127003
Onchocerca volvulus		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
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
Echinococcus multilocularis	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
Brugia malayi	Na,K-ATPase alpha subunit	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
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, 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 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
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
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
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.3294	0.3294
Loa Loa (eye worm)	hypothetical protein	0.0031	0.3208	0.3208
Echinococcus multilocularis	lamin dm0	0.0032	0.3294	0.2863
Echinococcus granulosus	Ca2 transporting ATPase plasma membrane	0.0015	0.0811	0.022
Echinococcus granulosus	nervana 2	0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0769	0.0769
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0044	0.5044	0.4725
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	0.004	0.445	0.4093
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0015	0.0811	1
Toxoplasma gondii	P-type ATPase4, putative	0.0015	0.0811	1
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.004	0.445	0.445
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0077	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0077	1	1
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0015	0.0855	0.0267
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0044	0.5044	0.4725
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.1106	0.2192
Echinococcus multilocularis	calcium transporting atpase	0.0015	0.0811	0.022
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0769	0.0769
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0015	0.0811	0.1608
Schistosoma mansoni	intermediate filament proteins	0.0032	0.3294	0.2863
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0044	0.5044	1
Schistosoma mansoni	lamin	0.0032	0.3294	0.2863
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0015	0.0811	0.0465
Leishmania major	calcium-transporting ATPase, putative	0.0015	0.0811	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0044	0.5044	0.5044
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.3294	0.3294
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0044	0.5044	0.4725
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0014	0.0605	0.1199
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0015	0.0811	0.022
Onchocerca volvulus		0.0077	1	1
Echinococcus multilocularis	Ca2+ transporting ATPase plasma membrane	0.0015	0.0811	0.022
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0015	0.0811	0.0465
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0038	0.4243	1
Echinococcus multilocularis	nervana 2	0.0077	1	1
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0044	0.5044	1
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0033	0.3432	0.5
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0044	0.5044	1
Schistosoma mansoni	na+/k+ atpase alpha subunit	0.004	0.445	0.4093
Brugia malayi	Membrane calcium atpase protein 3	0.0015	0.0811	0.1608
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0014	0.0605	0.1199
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0015	0.0811	0.022
Schistosoma mansoni	calcium-transporting atpase 2 (atpase 2)	0.0015	0.0811	0.022
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0044	0.5044	1
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0015	0.0811	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0855	0.0855
Echinococcus multilocularis	lamin	0.0032	0.3294	0.2863
Echinococcus multilocularis	plasma membrane calcium transporting ATPase	0.0015	0.0811	0.022
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0015	0.0855	0.0267
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0014	0.0605	0.1199
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0014	0.0605	0.1199
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0044	0.5044	1
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0015	0.0811	0.5
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0044	0.5044	1
Echinococcus granulosus	calcium transporting atpase	0.0015	0.0811	0.022
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0077	1	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.1106	0.1106
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0077	1	1
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0015	0.0811	0.022
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0015	0.0811	0.022
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.5044	1
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0015	0.0811	0.1608
Plasmodium vivax	calcium-transporting ATPase, putative	0.0015	0.0811	0.5
Echinococcus granulosus	lamin dm0	0.0032	0.3294	0.2863
Plasmodium vivax	P-type ATPase4, putative	0.0015	0.0811	0.5
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	0.004	0.445	0.8661
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0077	1	1
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0015	0.0811	0.1608
Loa Loa (eye worm)	hypothetical protein	0.0077	1	1
Echinococcus granulosus	intermediate filament protein	0.0032	0.3294	0.2863
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0077	1	1
Leishmania major	P-type ATPase, putative	0.0015	0.0811	0.0465
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.004	0.445	0.4093
Echinococcus granulosus	nervana 2	0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.3139	0.3139
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0015	0.0811	0.022
Onchocerca volvulus		0.0038	0.4243	0.1415
Echinococcus granulosus	Na:K ATPase alpha subunit	0.004	0.445	0.4093
Loa Loa (eye worm)	hypothetical protein	0.0077	1	1
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0034	0.3639	0.7213
Schistosoma mansoni	hypothetical protein	0.0061	0.762	0.7467
Loa Loa (eye worm)	hypothetical protein	0.0025	0.2219	0.2219
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0077	1	1
Onchocerca volvulus		0.0077	1	1
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.0015	0.0811	0.0465
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0077	1	1
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0044	0.5044	0.4725
Brugia malayi	intermediate filament protein	0.0032	0.3294	0.6531
Echinococcus multilocularis	ubiquitin specific protease 41	0.0044	0.5044	0.4725
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0034	0.3639	0.3639
Echinococcus granulosus	lamin	0.0032	0.3294	0.2863
Plasmodium falciparum	calcium-transporting ATPase	0.0015	0.0811	0.5
Leishmania major	calcium motive p-type ATPase, putative	0.0015	0.0811	0.0465
Schistosoma mansoni	lamin	0.0032	0.3294	0.2863
Echinococcus granulosus	nervana 2	0.0077	1	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.2512	0.2512
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.3294	0.6531
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0014	0.0605	0.1199
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0015	0.0811	0.1608
Echinococcus multilocularis	nervana 2	0.0077	1	1
Echinococcus granulosus	plasma membrane calcium transporting ATPase	0.0015	0.0811	0.022
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0044	0.5044	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0077	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0077	1	1
Echinococcus multilocularis	musashi	0.0032	0.3294	0.2863
Brugia malayi	Na,K-ATPase alpha subunit	0.004	0.445	0.8822
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0015	0.0811	0.022
Loa Loa (eye worm)	hypothetical protein	0.0032	0.3294	0.3294
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0015	0.0811	0.1608
Echinococcus granulosus	ubiquitin specific protease 41	0.0044	0.5044	0.4725
Loa Loa (eye worm)	hypothetical protein	0.004	0.445	0.445
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0014	0.0605	0.1199
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0605	0.0605
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0044	0.5044	1
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0044	0.5044	1
Schistosoma mansoni	transmemberane protein	0.0077	1	1
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0044	0.5044	0.4725
Echinococcus multilocularis	nervana 2	0.0077	1	1
Echinococcus granulosus	nervana 2	0.0077	1	1
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0015	0.0811	0.022
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0015	0.0811	0.022
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0044	0.5044	0.4725
Echinococcus multilocularis	nervana 2	0.0077	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.8 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
IC50 (functional)	= 1.8 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
IC50 (functional)	= 2.1 uM	Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine	ChEMBL.	2842503
IC50 (functional)	= 2.1 uM	Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine	ChEMBL.	2842503
Inhibition (functional)	= 40 %	Percent inhibition of total acid secretion in pylorus-ligated rats at an id dose of 20 mg/kg	ChEMBL.	2842503
Inhibition (binding)	= 55 %	Evaluated for the inhibition of H+/K+ ATPase enzyme from fundic mucosa of white rabbits at 100 microM	ChEMBL.	2842503
Inhibition (binding)	= 55 %	Evaluated for the inhibition of H+/K+ ATPase enzyme from fundic mucosa of white rabbits at 100 microM	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

ChEMBL: CHEMBL50474

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 75495