TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 654.833 | Formula: C37H54N2O8
H donors: 5 H acceptors: 7 LogP: 5.87 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)c1ccccc1NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C
InChi: 1S/C37H54N2O8/c1-21(9-13-31(42)39-29(34(44)45)12-14-32(43)38-28-8-6-5-7-24(28)35(46)47-4)25-10-11-26-33-27(16-18-37(25,26)3)36(2)17-15-23(40)19-22(36)20-30(33)41/h5-8,21-23,25-27,29-30,33,40-41H,9-20H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t21-,22-,23-,25-,26+,27+,29+,30-,33+,36+,37-/m1/s1
InChiKey: FTZJFOWZNATCTI-BTOWEBLGSA-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
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	Conserved hypothetical protein	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
Schistosoma japonicum	ko:K03453 bile acid:Na+ symporter, BASS family, putative	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 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
Loa Loa (eye worm)	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
Echinococcus multilocularis	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
Schistosoma japonicum	IPR002657,Bile acid:sodium symporter,domain-containing	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
Echinococcus granulosus	geminin	0.0154	0.4808	0.5585
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0	0.5
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.8609	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.3402	0.3952
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0	0.5
Echinococcus granulosus	tar DNA binding protein	0.0062	0.1071	0.1245
Echinococcus multilocularis	geminin	0.0154	0.4808	0.5585
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1071	0.1071
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.1071	0.1245
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0	0.5
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.0715	0.0831
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0	0.5
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0075	0.1633	0.1897
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0715	0.0831
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.0715	0.0715
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0158	0.4995	0.5802
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.8609	1
Onchocerca volvulus	Huntingtin homolog	0.0119	0.3402	0.3615
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.4995	0.5802
Brugia malayi	hypothetical protein	0.0119	0.3402	0.3952
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.8609	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0158	0.4995	0.5802
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.1071	0.1245
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0	0.5
Onchocerca volvulus		0.0247	0.8609	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.0715	0.0831
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.8609	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0455	0.0528
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.8609	1
Schistosoma mansoni	alpha-glucosidase	0.0136	0.4101	0.4101
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1633	0.1897
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0247	0.8609	0.8609
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.1071	0.1245
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0	0.5
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0	0.5
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.0455	0.0528
Onchocerca volvulus		0.0092	0.2288	0.2248
Brugia malayi	mbt repeat family protein	0.0046	0.0455	0.0528
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0075	0.1633	0.1633
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.8609	1
Brugia malayi	RNA binding protein	0.0062	0.1071	0.1245
Onchocerca volvulus		0.0075	0.1633	0.1445
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.0715	0.0831
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0035	0	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1071	0.1071
Schistosoma mansoni	sodium-bile acid cotransporter related	0.01	0.2644	0.2644
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0	0.5
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.0455	0.0528
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0075	0.1633	0.1897
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0035	0	0.5
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0183	0.5981	0.6948
Loa Loa (eye worm)	hypothetical protein	0.0119	0.3402	0.3952
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.4995	0.5802
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.0455	0.0528
Trypanosoma brucei	glucosidase, putative	0.0035	0	0.5
Echinococcus granulosus	L aminoadipate semialdehyde	0.0075	0.1633	0.1897
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.0455	0.0528
Brugia malayi	mbt repeat family protein	0.0046	0.0455	0.0528
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1071	0.1071
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.0715	0.0831
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.0455	0.0455
Echinococcus granulosus	lysosomal alpha glucosidase	0.0158	0.4995	0.5802
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0	0.5
Brugia malayi	Sodium Bile acid symporter family protein	0.0247	0.8609	1
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0455	0.0455
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0	0.5
Loa Loa (eye worm)	MBCTL1	0.0053	0.0715	0.0831
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1071	0.1071
Onchocerca volvulus	Huntingtin homolog	0.0119	0.3402	0.3615
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0035	0	0.5
Schistosoma mansoni	sodium-bile acid cotransporter	0.0147	0.454	0.454
Schistosoma mansoni	hypothetical protein	0.0154	0.4808	0.4808
Brugia malayi	TAR-binding protein	0.0062	0.1071	0.1245
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.0715	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0247	0.8609	1
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.1071	0.1245
Loa Loa (eye worm)	RNA binding protein	0.0062	0.1071	0.1245
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0183	0.5981	0.6948
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.0455	0.0528
Schistosoma mansoni	alpha-glucosidase	0.0136	0.4101	0.4101
Schistosoma mansoni	hypothetical protein	0.0154	0.4808	0.4808
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1071	0.1071
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0455	0.0455

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.3 uM	Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting	ChEMBL.	20504026

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: CHEMBL1170068

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 1163798