TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 452.458 | Formula: C22H17FN4O4S
H donors: 1 H acceptors: 4 LogP: 3.32 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cncc(c1)C1CCc2c(O1)ccc(c2)Oc1ncc(s1)C(=O)NCc1ccno1
InChi: 1S/C22H17FN4O4S/c23-15-7-14(9-24-10-15)19-3-1-13-8-16(2-4-18(13)30-19)29-22-26-12-20(32-22)21(28)25-11-17-5-6-27-31-17/h2,4-10,12,19H,1,3,11H2,(H,25,28)
InChiKey: FRDYIZWAPCQOKE-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
Schistosoma japonicum	Sodium/calcium exchanger 1 precursor, putative	Get druggable targets OG5_128658	All targets in OG5_128658
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 granulosus	sodium calcium exchanger	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
Brugia malayi	Sodium/calcium exchanger protein	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	IPR003644,Na-Ca exchanger/integrin-beta4,domain-containing	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

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
Brugia malayi	prostaglandin transporter	0.0027	0.0422	0.0486
Entamoeba histolytica	hypothetical protein	0.0038	0.0999	0.5
Giardia lamblia	ABC transporter, putative	0.0038	0.0999	1
Brugia malayi	multidrug resistance related protein 1	0.0038	0.0999	0.1152
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0422	0.0486
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0038	0.0999	1
Brugia malayi	Pre-SET motif family protein	0.0193	0.8676	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0028	0.0467	0.1289
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0422	0.0486
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0038	0.0999	1
Echinococcus granulosus	multidrug resistance associated protein 7	0.0038	0.0999	0.2759
Brugia malayi	ABC transporter transmembrane region family protein	0.0038	0.0999	0.1152
Leishmania major	p-glycoprotein e	0.0038	0.0999	0.5
Onchocerca volvulus		0.0028	0.0467	0.0467
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0984	0.1134
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0038	0.0999	0.5
Schistosoma mansoni	organic anion transporter	0.0027	0.0422	0.1165
Leishmania major	ABC-thiol transporter	0.0038	0.0999	0.5
Brugia malayi	Sodium/calcium exchanger protein	0.0036	0.0904	0.1042
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0038	0.0999	0.5
Brugia malayi	hypothetical protein	0.0027	0.0422	0.0486
Entamoeba histolytica	multidrug resistance protein, putative	0.0038	0.0999	0.5
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0038	0.0999	0.2759
Giardia lamblia	MRP-like ABC transporter	0.0038	0.0999	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0467	0.0538
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0028	0.0467	0.1289
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0027	0.0422	0.1165
Brugia malayi	hypothetical protein	0.0027	0.0422	0.0486
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.0422	0.0422
Schistosoma mansoni	multidrug resistance protein	0.0038	0.0999	0.2759
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0038	0.0999	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0193	0.8676	1
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.0422	0.0486
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0027	0.0422	0.0486
Echinococcus granulosus	multidrug resistance associated protein 4	0.0029	0.0556	0.1536
Onchocerca volvulus		0.0027	0.0422	0.0422
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0038	0.0999	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0038	0.0999	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0038	0.0999	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0999	0.1152
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.0422	0.0486
Schistosoma mansoni	organic anion transporter	0.0027	0.0422	0.1165
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0038	0.0999	0.5
Echinococcus granulosus	sodium calcium exchanger	0.0091	0.3621	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0038	0.0999	0.2759
Loa Loa (eye worm)	multidrug resistance-associated protein	0.003	0.0572	0.0659
Onchocerca volvulus		0.0027	0.0422	0.0422
Schistosoma mansoni	sodium/calcium exchanger	0.0091	0.3621	1
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0027	0.0422	0.1165
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0422	0.0486
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0029	0.0556	0.1536
Echinococcus multilocularis	sodium calcium exchanger	0.0091	0.3621	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0038	0.0999	0.5
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.0422	0.0486
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0999	0.1152
Plasmodium vivax	SET domain protein, putative	0.0028	0.0467	0.5
Trichomonas vaginalis	set domain proteins, putative	0.022	1	0.5
Trypanosoma cruzi	hypothetical protein	0.0029	0.0556	0.233
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0038	0.0999	0.5
Schistosoma mansoni	multidrug resistance protein	0.0038	0.0999	0.2759
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0028	0.0467	0.4672
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0422	0.0486
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.0422	0.0422
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.0467	0.1289
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0038	0.0999	1
Leishmania major	pentamidine resistance protein 1	0.0038	0.0999	0.5
Toxoplasma gondii	transporter, major facilitator family protein	0.0027	0.0422	0.4222
Onchocerca volvulus		0.0027	0.0422	0.0422
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0422	0.0486
Entamoeba histolytica	ABC transporter, putative	0.0038	0.0999	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0904	0.1042
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.0467	0.1289
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0027	0.0422	0.1165
Schistosoma mansoni	multidrug resistance protein	0.0038	0.0999	0.2759
Echinococcus granulosus	histone lysine methyltransferase setb	0.0028	0.0467	0.1289
Onchocerca volvulus		0.0027	0.0422	0.0422
Brugia malayi	Pre-SET motif family protein	0.0028	0.0467	0.0538
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0028	0.0467	0.1289
Giardia lamblia	Multidrug resistance-associated protein 1	0.0038	0.0999	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0038	0.0999	1
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.0422	0.0422
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0038	0.0999	0.5
Schistosoma mansoni	multidrug resistance protein	0.0038	0.0999	0.2759
Onchocerca volvulus		0.0027	0.0422	0.0422
Loa Loa (eye worm)	solute carrier family 8	0.0091	0.3621	0.4174
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0027	0.0416	0.1149
Trypanosoma brucei	p-glycoprotein	0.0038	0.0999	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0422	0.0486
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0027	0.0422	0.1165
Echinococcus granulosus	multidrug resistance associated protein 1	0.0038	0.0999	0.2759
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0038	0.0999	0.1152
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0422	0.0486
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0038	0.0999	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.0467	0.1289
Trypanosoma brucei	multidrug resistance protein E	0.0038	0.0999	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 800 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: CHEMBL3661928

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1987950