TDR Targets

Basic information

Technical information

TDR Targets ID: 19028
Name: 7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl) octoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimetho xyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamid e bromide
MW: 783.742 | Formula: C40H49BrF2N4O5
H donors: 0 H acceptors: 2 LogP: 8.08 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: CCN(C(=O)c1cn(c2cc(OC)cc(c2)OC)c2c(c1=O)ccc(c2)OCCCCCCCC[N+]12CCN(CC1)CC2)c1cc(F)cc(c1)F.[Br-]
InChi: 1S/C40H49F2N4O5.BrH/c1-4-44(31-22-29(41)21-30(42)23-31)40(48)37-28-45(32-24-34(49-2)26-35(25-32)50-3)38-27-33(11-12-36(38)39(37)47)51-20-10-8-6-5-7-9-16-46-17-13-43(14-18-46)15-19-46;/h11-12,21-28H,4-10,13-20H2,1-3H3;1H/q+1;/p-1
InChiKey: PLHDJOJWIBZONA-UHFFFAOYSA-M

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

7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-quinoline-3-carboxamide bromide
7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-3-quinolinecarboxamide bromide
7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-keto-quinoline-3-carboxamide bromide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	solute carrier family 10 (sodium/bile acid cotransporter), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	sodium bile acid cotransporter	Get druggable targets OG5_128996	All targets in OG5_128996
Schistosoma mansoni	sodium-bile acid cotransporter	Get druggable targets OG5_128996	All targets in OG5_128996
Echinococcus granulosus	sodium bile acid cotransporter	Get druggable targets OG5_128996	All targets in OG5_128996
Schistosoma japonicum	ko:K03453 bile acid:Na+ symporter, BASS family, putative	Get druggable targets OG5_128996	All targets in OG5_128996
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128996	All targets in OG5_128996
Brugia malayi	Sodium Bile acid symporter family protein	Get druggable targets OG5_128996	All targets in OG5_128996
Onchocerca volvulus		Get druggable targets OG5_128996	All targets in OG5_128996
Echinococcus multilocularis	sodium bile acid cotransporter	Get druggable targets OG5_128996	All targets in OG5_128996
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_128996	All targets in OG5_128996
Schistosoma japonicum	IPR002657,Bile acid:sodium symporter,domain-containing	Get druggable targets OG5_128996	All targets in OG5_128996
Echinococcus multilocularis	sodium bile acid cotransporter	Get druggable targets OG5_128996	All targets in OG5_128996
Echinococcus granulosus	sodium bile acid cotransporter	Get druggable targets OG5_128996	All targets in OG5_128996
Schistosoma mansoni	sodium-bile acid cotransporter related	Get druggable targets OG5_128996	All targets in OG5_128996
Echinococcus multilocularis	sodium bile acid cotransporter	Get druggable targets OG5_128996	All targets in OG5_128996

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	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0088	0.0028	0.0984
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.011	0.0336
Onchocerca volvulus		0.0095	0.0032	0.0011
Brugia malayi	RNA binding protein	0.0061	0.0015	0.0505
Trypanosoma brucei	protein farnesyltransferase beta subunit	0.0059	0.0013	0.0013
Echinococcus multilocularis	carbonic anhydrase	0.0391	0.0183	0.0574
Trypanosoma brucei	DNA polymerase IV, putative	0.0037	0.0002	0.0002
Trypanosoma cruzi	phytoene synthase, putative	0.61	0.3105	0.3102
Echinococcus granulosus	carbonic anhydrase	0.0391	0.0183	0.0574
Schistosoma mansoni	hypothetical protein	0.0164	0.0067	0.0209
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0595	0.0288	0.092
Trypanosoma cruzi	squalene monooxygenase, putative	0.0511	0.0245	0.0239
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.011	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0031	0.01
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0045	0.0006	0.1343
Brugia malayi	Sodium Bile acid symporter family protein	0.0247	0.011	0.3812
Echinococcus multilocularis	sodium channel protein	0.0135	0.0052	0.0152
Leishmania major	farnesyltransferase beta subunit	0.0059	0.0013	0.0005
Schistosoma mansoni	hypothetical protein	0.0391	0.0183	0.0584
Loa Loa (eye worm)	hypothetical protein	0.0391	0.0183	0.0591
Schistosoma mansoni	microtubule-associated protein tau	0.0733	0.0358	0.1148
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.011	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0032	0.0102
Echinococcus multilocularis	microtubule associated protein 2	0.0733	0.0358	0.1139
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0311	0.0142	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.0142	1
Echinococcus granulosus	geminin	0.0164	0.0067	0.0199
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0391	0.0183	0.6373
Schistosoma mansoni	carbonic anhydrase-related	0.0391	0.0183	0.0584
Echinococcus multilocularis	geminin	0.0164	0.0067	0.0199
Schistosoma mansoni	eyes absent homolog	0.0094	0.0031	0.0093
Echinococcus granulosus	L aminoadipate semialdehyde	0.0088	0.0028	0.0074
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0391	0.0183	0.6373
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0247	0.011	0.0346
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0135	0.0052	0.0044
Trypanosoma cruzi	squalene monooxygenase, putative	0.0511	0.0245	0.0239
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0015	0.004
Plasmodium vivax	farnesyltransferase beta subunit, putative	0.0059	0.0013	1
Loa Loa (eye worm)	hypothetical protein	0.1032	0.0511	0.1647
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0005	0.0005
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0391	0.0183	0.6373
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.011	0.0336
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0015	0.0029
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.011	0.0336
Mycobacterium ulcerans	phytoene synthase, CrtB	0.61	0.3105	1
Entamoeba histolytica	protein farnesyltransferase beta subunit, putative	0.0059	0.0013	0.0657
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0045	0.0006	0.0062
Trypanosoma cruzi	squalene synthase, putative	1.957	1	1
Schistosoma mansoni	carbonic anhydrase	0.0391	0.0183	0.0584
Trichomonas vaginalis	geranylgeranyl transferase type beta subunit, putative	0.0059	0.0013	0.0583
Loa Loa (eye worm)	acetyltransferase	0.0154	0.0062	0.0199
Trypanosoma brucei	squalene monooxygenase, putative	0.0511	0.0245	0.0245
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0135	0.0052	0.0152
Trypanosoma brucei	carbonic anhydrase-like protein	0.0595	0.0288	0.0288
Trichomonas vaginalis	type I geranylgeranyltransferase beta subunit, putative	0.0059	0.0013	0.0583
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0005	0.0005
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0095	0.0032	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0391	0.0183	0.0591
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0059	0.0013	0.0583
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0152	0.0061	0.0144
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.0059	0.0013	0.0402
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.0005	0.0005
Brugia malayi	acetyltransferase, GNAT family protein	0.0154	0.0062	0.2152
Giardia lamblia	Fructose-bisphosphate aldolase	0.0311	0.0142	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0152	0.0061	0.0178
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0595	0.0288	0.0927
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0595	0.0288	0.092
Treponema pallidum	fructose-bisphosphate aldolase	0.0311	0.0142	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.0005	0.0005
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0005	0.0005
Leishmania major	squalene monooxygenase-like protein	0.0511	0.0245	0.0237
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0391	0.0183	0.6373
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0045	0.0006	0.0062
Trypanosoma cruzi	squalene synthase, putative	1.957	1	1
Echinococcus granulosus	Squalene phytoene synthase	0.61	0.3105	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0595	0.0288	0.0282
Echinococcus multilocularis	carbonic anhydrase	0.0391	0.0183	0.0574
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0088	0.0028	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0032	0.0102
Schistosoma mansoni	carbonic anhydrase-related	0.0391	0.0183	0.0584
Brugia malayi	TAR-binding protein	0.0061	0.0015	0.0505
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0045	0.0006	0.0003
Trypanosoma brucei	squalene synthase, putative	1.957	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0311	0.0142	1
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0059	0.0013	0.0583
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0005	0.0005
Schistosoma mansoni	sodium-bile acid cotransporter	0.0147	0.0058	0.0181
Loa Loa (eye worm)	carbonic anhydrase 3	0.0595	0.0288	0.0927
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0152	0.0061	0.5
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0031	0.01
Leishmania major	hypothetical protein, conserved	0.61	0.3105	0.31
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0015	0.0047
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0391	0.0183	0.6373
Echinococcus granulosus	carbonic anhydrase	0.0391	0.0183	0.0574
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0095	0.0032	0.0095
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	0.61	0.3105	1
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0015	0.0505
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0005	0.0005
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.0142	1
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0059	0.0013	0.0008
Trypanosoma brucei	lanosterol synthase	0.0065	0.0016	0.0016
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0005	0.0005
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.0059	0.0013	0.0583
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0059	0.0013	0.0583
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0015	0.0047
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.0142	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0015	0.004
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.0059	0.0013	0.0465
Echinococcus granulosus	protein farnesyltransferase subunit beta	0.0059	0.0013	0.0026
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.0142	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0015	0.004
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0059	0.0013	0.0008
Trypanosoma cruzi	lanosterol synthase, putative	0.0065	0.0016	0.0011
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.0142	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0154	0.0062	0.0182
Echinococcus granulosus	carbonic anhydrase II	0.0595	0.0288	0.0911
Toxoplasma gondii	hypothetical protein	0.0391	0.0183	1
Schistosoma mansoni	sodium-bile acid cotransporter related	0.01	0.0034	0.0104
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.0142	1
Echinococcus multilocularis	carbonic anhydrase II	0.0595	0.0288	0.0911
Leishmania major	carbonic anhydrase-like protein	0.0595	0.0288	0.028
Schistosoma mansoni	carbonic anhydrase-related	0.0391	0.0183	0.0584
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0015	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0028	0.0091
Echinococcus multilocularis	carbonic anhydrase	0.0391	0.0183	0.0574
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0154	0.0062	0.0192
Schistosoma mansoni	hypothetical protein	0.0164	0.0067	0.0209
Echinococcus granulosus	microtubule associated protein 2	0.0733	0.0358	0.1139
Giardia lamblia	Prenyltransferase	0.0059	0.0013	0.0657
Echinococcus granulosus	carbonic anhydrase	0.0391	0.0183	0.0574
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.0142	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0247	0.011	0.0353
Onchocerca volvulus	NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog	0.61	0.3105	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0015	0.0047
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.0142	1
Loa Loa (eye worm)	hypothetical protein	0.61	0.3105	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0595	0.0288	1
Brugia malayi	Trypsin family protein	0.0095	0.0032	0.1104
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0005	0.0005
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0015	0.004
Schistosoma mansoni	hypothetical protein	0.61	0.3105	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0088	0.0028	0.0084
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0391	0.0183	0.0591
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0595	0.0288	0.0282
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0595	0.0288	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0015	0.004
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.011	0.0336
Trypanosoma brucei	unspecified product	0.0037	0.0002	0.0002
Plasmodium falciparum	carbonic anhydrase	0.0391	0.0183	1
Echinococcus multilocularis	protein farnesyltransferase subunit beta	0.0059	0.0013	0.0026
Trypanosoma cruzi	lanosterol synthase, putative	0.0065	0.0016	0.0011
Echinococcus granulosus	sodium channel protein	0.0135	0.0052	0.0152
Onchocerca volvulus		0.0089	0.0029	0.0001
Onchocerca volvulus		0.0247	0.011	0.0264
Echinococcus granulosus	histone acetyltransferase KAT2B	0.015	0.006	0.0175
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0005	0.0005
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.0059	0.0013	0.0043
Echinococcus multilocularis	Squalene phytoene synthase	0.61	0.3105	1
Schistosoma mansoni	protein farnesyltransferase subunit beta	0.0059	0.0013	0.0036
Plasmodium falciparum	protein farnesyltransferase subunit beta	0.0059	0.0013	0.0505
Brugia malayi	hypothetical protein	0.0094	0.0031	0.1078

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.07 uM	In vitro Inhibition of apical sodium-dependent bile acid transporter by measuring the uptake of [3H]-taurocholate in hamster ileal ring	ChEMBL.	14980661
IC50 (binding)	= 1.07 uM	In vitro Inhibition of apical sodium-dependent bile acid transporter by measuring the uptake of [3H]-taurocholate in hamster ileal ring	ChEMBL.	14980661
Inhibition (binding)	= 94 %	Inhibition of ASBT as [3H]-taurocholate uptake in hamster ileal ring at 30 ug/mL	ChEMBL.	14980661
Inhibition (binding)	= 94 %	Inhibition of ASBT as [3H]-taurocholate uptake in hamster ileal ring at 30 ug/mL	ChEMBL.	14980661

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: CHEMBL17687
PubChem: 10395459

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 19028