TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 481.496 | Formula: C24H20FN3O5S
H donors: 1 H acceptors: 3 LogP: 4.37 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1F)C1CCc2c(O1)ccc(c2)Oc1ncc(s1)C(=O)NCc1ccno1
InChi: 1S/C24H20FN3O5S/c1-30-20-4-2-3-17(22(20)25)19-7-5-14-11-15(6-8-18(14)32-19)31-24-27-13-21(34-24)23(29)26-12-16-9-10-28-33-16/h2-4,6,8-11,13,19H,5,7,12H2,1H3,(H,26,29)
InChiKey: WZNQDFSVRAQSEM-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	solute carrier family 8 (sodium/calcium exchanger), member 1	Starlite/ChEMBL	No 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_128658	All targets in OG5_128658
Loa Loa (eye worm)	solute carrier family 8	Get druggable targets OG5_128658	All targets in OG5_128658
Echinococcus multilocularis	sodium calcium exchanger	Get druggable targets OG5_128658	All targets in OG5_128658
Echinococcus granulosus	sodium calcium exchanger	Get druggable targets OG5_128658	All targets in OG5_128658
Schistosoma japonicum	ko:K05849 solute carrier family 8 (sodium/calcium exchanger), putative	Get druggable targets OG5_128658	All targets in OG5_128658
Schistosoma japonicum	Sodium/calcium exchanger 1 precursor, putative	Get druggable targets OG5_128658	All targets in OG5_128658
Schistosoma mansoni	sodium/calcium exchanger	Get druggable targets OG5_128658	All targets in OG5_128658
Schistosoma japonicum	IPR003644,Na-Ca exchanger/integrin-beta4,domain-containing	Get druggable targets OG5_128658	All targets in OG5_128658
Brugia malayi	Sodium/calcium exchanger protein	Get druggable targets OG5_128658	All targets in OG5_128658

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Schistosoma mansoni	calcium-activated potassium channel	0.1265	1	1
Loa Loa (eye worm)	hypothetical protein	0.055	0.4175	0.4175
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0053	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Mycobacterium ulcerans	ion transport protein	0.0053	0.0138	0.5
Schistosoma mansoni	hypothetical protein	0.1265	1	1
Trypanosoma cruzi	ion transport protein, putative	0.0053	0.0138	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0053	0.0138	0.1094
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0053	0.0138	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.0053	0.0138	0.1094
Loa Loa (eye worm)	uncoordinated protein 58	0.0053	0.0138	0.0138
Leishmania major	hypothetical protein, conserved	0.0053	0.0138	0.5
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.0053	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.1265	1	1
Leishmania major	ion transport protein-like protein	0.0053	0.0138	0.5
Plasmodium falciparum	choline kinase	0.0192	0.1263	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Toxoplasma gondii	phosphotransferase enzyme family protein	0.0192	0.1263	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.0053	0.0138	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Echinococcus multilocularis	choline:ethanolamine kinase	0.0192	0.1263	0.114
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0493	0.3716	0.3716
Trypanosoma cruzi	hypothetical protein, conserved	0.0053	0.0138	0.5
Onchocerca volvulus		0.0053	0.0138	0.5
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0053	0.0138	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.0053	0.0138	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.0053	0.0138	0.1094
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.0053	0.0138	0.1094
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0053	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	TWK-7 protein	0.0053	0.0138	0.0138
Onchocerca volvulus		0.0053	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0169	0.108	0.108
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.0053	0.0138	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0053	0.0138	0.0138
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog	0.0053	0.0138	0.1094
Schistosoma mansoni	sodium/calcium exchanger	0.0091	0.0445	0.0311
Giardia lamblia	Hypothetical protein	0.0053	0.0138	0.5
Echinococcus multilocularis	sodium calcium exchanger	0.0091	0.0445	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.0053	0.0138	0.1094
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0053	0.0138	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0053	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Onchocerca volvulus		0.0053	0.0138	0.5
Echinococcus granulosus	choline:ethanolamine kinase	0.0192	0.1263	0.114
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.0053	0.0138	0.1094
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.0053	0.0138	0.1094
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0053	0.0138	0.5
Leishmania major	potassium channel subunit-like protein	0.0053	0.0138	0.5
Loa Loa (eye worm)	solute carrier family 8	0.0091	0.0445	0.0445
Schistosoma mansoni	calcium-activated potassium channel	0.1043	0.8188	0.8163
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Leishmania major	hypothetical protein, conserved	0.0053	0.0138	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.0053	0.0138	0.1094
Onchocerca volvulus		0.0053	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Brugia malayi	Choline/ethanolamine kinase family protein	0.0192	0.1263	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0053	0.0138	0.5
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.0053	0.0138	0.0138
Echinococcus multilocularis	small conductance calcium activated potassium	0.1265	1	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.0053	0.0138	0.1094
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.0053	0.0138	0.1094
Onchocerca volvulus		0.0053	0.0138	0.5
Loa Loa (eye worm)	TWK-28 protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.0053	0.0138	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Leishmania major	calcium/potassium channel (CAKC), putative	0.0053	0.0138	0.5
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0192	0.1263	0.1263
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Onchocerca volvulus		0.0053	0.0138	0.5
Brugia malayi	hypothetical protein	0.0053	0.0138	0.1094
Trypanosoma brucei	calcium-activated potassium channel, putative	0.0053	0.0138	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0053	0.0138	0.5
Onchocerca volvulus		0.0053	0.0138	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0053	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0053	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Echinococcus granulosus	sodium calcium exchanger	0.0091	0.0445	0.0311
Plasmodium vivax	choline kinase, putative	0.0192	0.1263	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.0053	0.0138	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Brugia malayi	hypothetical protein	0.0053	0.0138	0.1094
Trypanosoma cruzi	ion transport protein, putative	0.0053	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Mycobacterium ulcerans	transmembrane cation transporter	0.0053	0.0138	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0053	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0053	0.0138	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0138	0.0138
Onchocerca volvulus		0.0053	0.0138	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9600 nM	BindingDB_Patents: Reverse Mode Assay. The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.	ChEMBL.	No reference

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: CHEMBL3662036

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1996249