TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.683 | Formula: C27H40N2O4S
H donors: 1 H acceptors: 3 LogP: 5.5 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC1(CCCC)[C@H](O)[C@H](c2ccc(cc2)OC)c2c(S(=O)(=O)N1C)ccc(c2)N(C)C
InChi: 1S/C27H40N2O4S/c1-7-9-17-27(18-10-8-2)26(30)25(20-11-14-22(33-6)15-12-20)23-19-21(28(3)4)13-16-24(23)34(31,32)29(27)5/h11-16,19,25-26,30H,7-10,17-18H2,1-6H3/t25-,26-/m1/s1
InChiKey: ZCJMAJYQZWBZMJ-CLJLJLNGSA-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 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
Loa Loa (eye worm)	hypothetical protein	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
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	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
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
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
Schistosoma japonicum	IPR002657,Bile acid:sodium symporter,domain-containing	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
Schistosoma japonicum	ko:K03453 bile acid:Na+ symporter, BASS family, putative	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
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0623	0.0623
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0095	0.0284
Echinococcus multilocularis	Polycystic kidney disease protein	0.004	0.0346	0.0346
Echinococcus multilocularis	acetylcholinesterase	0.0066	0.0727	0.0727
Schistosoma mansoni	hypothetical protein	0.0034	0.0264	0.0264
Loa Loa (eye worm)	hypothetical protein	0.004	0.0346	0.103
Trypanosoma cruzi	polo-like protein kinase, putative	0.0097	0.1172	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0143	0.1841	0.1841
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0146	0.1889	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0381	0.0381
Trypanosoma cruzi	polo-like protein kinase, putative	0.0097	0.1172	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0097	0.1172	0.1172
Echinococcus multilocularis	microtubule associated protein 2	0.0705	1	1
Schistosoma mansoni	hypothetical protein	0.0071	0.0796	0.0796
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0071	0.0796	0.0796
Echinococcus granulosus	transcription factor btf3	0.0035	0.0277	0.0277
Echinococcus granulosus	neuropeptide s receptor	0.046	0.6443	0.6443
Echinococcus granulosus	acetylcholinesterase	0.0066	0.0727	0.0727
Brugia malayi	hypothetical protein	0.004	0.0346	0.103
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.1615	0.1615
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4104	1
Echinococcus multilocularis	neuropeptide receptor A26	0.046	0.6443	0.6443
Loa Loa (eye worm)	hypothetical protein	0.0122	0.154	0.4583
Echinococcus multilocularis	transcription factor btf3	0.0035	0.0277	0.0277
Echinococcus granulosus	acetylcholinesterase	0.0066	0.0727	0.0727
Entamoeba histolytica	hypothetical protein	0.0071	0.0796	0.1355
Brugia malayi	serine/threonine-protein kinase plk-2	0.0097	0.1172	0.349
Brugia malayi	Doublecortin family protein	0.004	0.0346	0.103
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4104	1
Schistosoma mansoni	kinase	0.0049	0.0484	0.0484
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.0634	0.0081
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0146	0.1889	1
Schistosoma mansoni	sodium-bile acid cotransporter	0.0147	0.1905	0.1905
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0139	0.1783	0.1783
Echinococcus multilocularis	acetylcholinesterase	0.0066	0.0727	0.0727
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0264	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0247	0.336	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4104	1
Brugia malayi	RNA binding protein	0.0127	0.1615	0.4808
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0097	0.1172	0.1172
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0172	0.2274	0.2274
Brugia malayi	beta-NAC-like protein	0.0035	0.0277	0.0824
Trypanosoma brucei	polo-like protein kinase	0.0097	0.1172	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0095	0.0284
Brugia malayi	hypothetical protein	0.004	0.0346	0.103
Echinococcus granulosus	neuropeptide receptor A26	0.046	0.6443	0.6443
Loa Loa (eye worm)	hypothetical protein	0.004	0.0346	0.103
Echinococcus multilocularis	geminin	0.0167	0.2191	0.2191
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.336	0.336
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0727	0.2164
Schistosoma mansoni	polycystin 1-related	0.004	0.0346	0.0346
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0492	0.1463
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0381	0.3001
Plasmodium vivax	multidomain scavenger receptor, putative	0.004	0.0346	0.6663
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0623	0.0623
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.033	0.7694
Schistosoma mansoni	serine/threonine protein kinase	0.0097	0.1172	0.1172
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4104	1
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.0634	0.0634
Brugia malayi	hypothetical protein	0.0122	0.154	0.4583
Echinococcus multilocularis	tar DNA binding protein	0.0127	0.1615	0.1615
Echinococcus granulosus	carboxylesterase 5A	0.0066	0.0727	0.0727
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.336	0.336
Schistosoma mansoni	transcription factor btf3	0.0035	0.0277	0.0277
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4104	1
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.336	0.336
Schistosoma mansoni	loxhd1	0.004	0.0346	0.0346
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0381	0.0272
Echinococcus multilocularis	carboxylesterase 5A	0.0066	0.0727	0.0727
Loa Loa (eye worm)	TAR-binding protein	0.0127	0.1615	0.4808
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0299	0.4104	1
Schistosoma mansoni	hypothetical protein	0.0167	0.2191	0.2191
Echinococcus granulosus	tar DNA binding protein	0.0127	0.1615	0.1615
Schistosoma mansoni	rab6-interacting	0.004	0.0346	0.0346
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.1542	0.4589
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.1172	0.234
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0059	0.0634	0.3983
Brugia malayi	TAR-binding protein	0.0127	0.1615	0.4808
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.1172	0.234
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0097	0.1172	1
Schistosoma mansoni	microtubule-associated protein tau	0.0705	1	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0059	0.0634	0.0081
Brugia malayi	Sodium Bile acid symporter family protein	0.0247	0.336	1
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.1172	0.234
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0172	0.2274	0.2274
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0127	0.1615	0.4808
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.1172	0.234
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0146	0.1889	0.5
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.0634	0.0634
Brugia malayi	MH2 domain containing protein	0.0122	0.1542	0.4589
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4104	1
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.0465	0.0493
Onchocerca volvulus		0.0247	0.336	1
Loa Loa (eye worm)	ICD-1 protein	0.0035	0.0277	0.0824
Onchocerca volvulus	Huntingtin homolog	0.0122	0.154	0.3961
Loa Loa (eye worm)	doublecortin family protein	0.004	0.0346	0.103
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.1542	0.4589
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0264	0.0786
Schistosoma mansoni	sodium-bile acid cotransporter related	0.01	0.1227	0.1227
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.1615	0.1615
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0623	0.0623
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0097	0.1172	0.234
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.336	0.336
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0381	0.0272
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.1615	0.1615
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.033	0.0139
Loa Loa (eye worm)	hypothetical protein	0.005	0.0492	0.1463
Schistosoma mansoni	rab6-interacting	0.004	0.0346	0.0346
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.0522	0.1554
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0623	0.3869
Loa Loa (eye worm)	acetyltransferase	0.0143	0.1841	0.548
Schistosoma mansoni	lipoxygenase	0.0101	0.1241	0.1241
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.1172	0.234
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0143	0.1841	0.1841
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0492	0.1463
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.336	0.336
Brugia malayi	Carboxylesterase family protein	0.0066	0.0727	0.2164
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4104	1
Entamoeba histolytica	hypothetical protein	0.0071	0.0796	0.1355
Echinococcus granulosus	lipoxygenase domain containing protein	0.004	0.0346	0.0346
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.1172	0.234
Brugia malayi	RNA recognition motif domain containing protein	0.0127	0.1615	0.4808
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4104	1
Echinococcus multilocularis	RUN	0.004	0.0346	0.0346
Echinococcus multilocularis	neuropeptide s receptor	0.046	0.6443	0.6443
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0381	0.3001
Entamoeba histolytica	hypothetical protein	0.0071	0.0796	0.1355
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.0634	0.1886
Echinococcus multilocularis	lipoxygenase domain containing protein	0.004	0.0346	0.0346
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0623	0.0623
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0066	0.0727	0.0727
Echinococcus multilocularis	lipoxygenase domain containing protein	0.004	0.0346	0.0346
Echinococcus granulosus	RUN	0.004	0.0346	0.0346
Giardia lamblia	Fructose-bisphosphate aldolase	0.0299	0.4104	1
Loa Loa (eye worm)	carboxylesterase	0.0066	0.0727	0.2164
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0059	0.0634	0.0634
Onchocerca volvulus	Huntingtin homolog	0.0122	0.154	0.3961
Brugia malayi	hypothetical protein	0.0071	0.0796	0.2368
Schistosoma mansoni	hypothetical protein	0.0167	0.2191	0.2191
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0097	0.1172	0.2742
Echinococcus granulosus	Polycystic kidney disease protein	0.004	0.0346	0.0346
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.0634	0.0081
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0623	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0727	0.2164
Plasmodium falciparum	LCCL domain-containing protein	0.004	0.0346	1
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.1615	0.1615
Echinococcus granulosus	geminin	0.0167	0.2191	0.2191
Treponema pallidum	fructose-bisphosphate aldolase	0.0299	0.4104	0.5
Loa Loa (eye worm)	hypothetical protein	0.0122	0.154	0.4583
Brugia malayi	acetyltransferase, GNAT family protein	0.0143	0.1841	0.548
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0097	0.1172	0.349
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.336	0.336
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.1615	0.1615
Loa Loa (eye worm)	RNA binding protein	0.0127	0.1615	0.4808
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0381	1
Schistosoma mansoni	hypothetical protein	0.004	0.0346	0.0346
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.0465	0.0493
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0247	0.336	0.336
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.1172	0.234
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0071	0.0796	0.0796
Schistosoma mansoni	transcription factor LCR-F1	0.0071	0.0796	0.0796
Loa Loa (eye worm)	acetylcholinesterase 1	0.0066	0.0727	0.2164
Schistosoma mansoni	lipoxygenase	0.0172	0.2274	0.2274
Echinococcus granulosus	lipoxygenase domain containing protein	0.004	0.0346	0.0346
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0492	0.1463
Entamoeba histolytica	hypothetical protein	0.0071	0.0796	0.1355
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0299	0.4104	1
Brugia malayi	Carboxylesterase family protein	0.0066	0.0727	0.2164
Giardia lamblia	Kinase, PLK	0.0097	0.1172	0.2232

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 570 nM	In vitro inhibitory activity against uptake of [14C]-taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter	ChEMBL.	14552767
IC50 (binding)	= 570 nM	In vitro inhibitory activity against uptake of [14C]-taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter	ChEMBL.	14552767

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 214909