TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 624.85 | Formula: C37H56N2O6
H donors: 5 H acceptors: 6 LogP: 6.19 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N[C@H](C(=O)O)CCC(=O)Nc1cccc(c1C)C)C)C)O)C
InChi: 1S/C37H56N2O6/c1-21-7-6-8-29(23(21)3)38-33(43)14-12-30(35(44)45)39-32(42)13-9-22(2)26-10-11-27-34-28(16-18-37(26,27)5)36(4)17-15-25(40)19-24(36)20-31(34)41/h6-8,22,24-28,30-31,34,40-41H,9-20H2,1-5H3,(H,38,43)(H,39,42)(H,44,45)/t22-,24-,25-,26-,27+,28+,30+,31-,34+,36+,37-/m1/s1
InChiKey: VYRUAKMCXHNRJP-HVJCWNIASA-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
Echinococcus multilocularis	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 multilocularis	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 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
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
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

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	dnaJ subfamily B	0.0397	0.5019	0.5885
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.041	0.1155
Schistosoma mansoni	hypothetical protein	0.0334	0.4217	0.496
Echinococcus multilocularis	cpg binding protein	0.0029	0.0325	0.0289
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.041	1
Echinococcus multilocularis	microtubule associated protein 2	0.067	0.8502	0.8497
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0059	0.0022
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0247	0.3105	0.3652
Echinococcus granulosus	phosphatidylinositol phosphate 5 kinase type III	0.0013	0.0116	0.0093
Trypanosoma brucei	transcription factor BTF3, putative	0.0034	0.0382	0.9071
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.041	0.0374
Echinococcus granulosus	cpg binding protein	0.0029	0.0325	0.034
Entamoeba histolytica	hypothetical protein	0.0034	0.0382	1
Schistosoma mansoni	cpg binding protein	0.0028	0.0305	0.0359
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0382	0.9282
Echinococcus multilocularis	transcription factor btf3	0.0034	0.0382	0.0346
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.041	1
Schistosoma mansoni	microtubule-associated protein tau	0.067	0.8502	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0534	0.156
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0704	0.0828
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.041	0.5
Onchocerca volvulus		0.0036	0.041	0.0374
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.041	1
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0163	0.2029	0.1999
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.3105	0.3079
Loa Loa (eye worm)	hypothetical protein	0.0145	0.18	0.5718
Loa Loa (eye worm)	beta-lactamase	0.0036	0.041	0.1151
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.041	0.5
Echinococcus multilocularis	muscleblind protein	0.0145	0.18	0.177
Echinococcus multilocularis	dnaJ subfamily B	0.0397	0.5019	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0382	0.9282
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0534	0.1564
Loa Loa (eye worm)	hypothetical protein	0.0145	0.18	0.5718
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.0623	1
Loa Loa (eye worm)	hypothetical protein	0.0247	0.3105	1
Schistosoma mansoni	cpg binding protein	0.0029	0.0325	0.0382
Loa Loa (eye worm)	pip kinase 2	0.0163	0.2029	0.6467
Echinococcus granulosus	geminin	0.0334	0.4217	0.4938
Giardia lamblia	Hypothetical protein	0.0013	0.0116	0.5
Mycobacterium ulcerans	beta-lactamase	0.0036	0.041	0.5
Echinococcus multilocularis	Phosphatidylinositol 4 phosphate 5 kinase type 1	0.0013	0.0116	0.0079
Brugia malayi	Pip kinase protein 2	0.0163	0.2029	0.6468
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.0382	0.9071
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.041	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.041	0.1151
Trichomonas vaginalis	phosphatidylinositol-4-phosphate 5-kinase type II, putative	0.0013	0.0116	0.227
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.3105	0.3079
Onchocerca volvulus		0.0163	0.2029	0.6156
Loa Loa (eye worm)	pip kinase 1	0.0013	0.0116	0.0186
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.041	0.044
Schistosoma mansoni	sodium-bile acid cotransporter	0.0147	0.1825	0.2147
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0534	0.0628
Toxoplasma gondii	ABC1 family protein	0.0036	0.041	0.5788
Echinococcus multilocularis	geminin	0.0334	0.4217	0.4196
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0534	0.0499
Brugia malayi	beta-NAC-like protein	0.0034	0.0382	0.1065
Leishmania major	hypothetical protein, conserved	0.0036	0.041	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.041	1
Echinococcus granulosus	microtubule associated protein 2	0.067	0.8502	1
Mycobacterium ulcerans	hypothetical protein	0.0036	0.041	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.041	0.1151
Trichomonas vaginalis	phosphatidylinositol-4-phosphate 5-kinase type II, putative	0.0013	0.0116	0.227
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0534	0.0628
Loa Loa (eye worm)	hypothetical protein	0.0036	0.041	0.1151
Echinococcus granulosus	muscleblind protein	0.0145	0.18	0.2083
Onchocerca volvulus		0.0036	0.041	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0163	0.2029	0.6467
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0534	0.0499
Echinococcus multilocularis	phosphatidylinositol phosphate 5 kinase type III	0.0013	0.0116	0.0079
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.041	1
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0163	0.2029	0.2386
Loa Loa (eye worm)	FYVE zinc finger family protein	0.0013	0.0116	0.0186
Brugia malayi	beta-lactamase family protein	0.0036	0.041	0.1155
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0059	0.0026
Brugia malayi	Sodium Bile acid symporter family protein	0.0247	0.3105	1
Schistosoma mansoni	sodium-bile acid cotransporter related	0.01	0.1229	0.1445
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.041	0.1151
Brugia malayi	FYVE finger-containing phosphoinositide kinase, putative	0.0013	0.0116	0.0191
Brugia malayi	beta-lactamase	0.0036	0.041	0.1155
Trichomonas vaginalis	esterase, putative	0.0036	0.041	1
Loa Loa (eye worm)	ICD-1 protein	0.0034	0.0382	0.1061
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.041	1
Schistosoma mansoni	hypothetical protein	0.0334	0.4217	0.496
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0382	0.9282
Schistosoma mansoni	hypothetical protein	0.0397	0.5019	0.5903
Loa Loa (eye worm)	hypothetical protein	0.0036	0.041	0.1151
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.3105	0.3624
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0013	0.0116	0.0136
Giardia lamblia	Phosphatidylinositol-4-phosphate 5-kinase, putative	0.0013	0.0116	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0231	0.2892	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0534	0.0587
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type I	0.0013	0.0116	0.0136
Mycobacterium leprae	Probable lipase LipE	0.0036	0.041	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0534	0.0587
Brugia malayi	beta-lactamase family protein	0.0036	0.041	0.1155
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.041	0.0482
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.18	0.177
Plasmodium vivax	basic transcription factor 3b, putative	0.0034	0.0382	0.9071
Loa Loa (eye worm)	hypothetical protein	0.0036	0.041	0.1151
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.041	1
Entamoeba histolytica	transcription factor BTF3, putative	0.0034	0.0382	1
Loa Loa (eye worm)	FYVE finger-containing phosphoinositide kinase	0.0013	0.0116	0.0186
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0013	0.0116	0.0136
Schistosoma mansoni	cpg binding protein	0.0029	0.0325	0.0382
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0305	0.0807
Echinococcus granulosus	Phosphatidylinositol 4 phosphate 5 kinase type 1	0.0013	0.0116	0.0093
Schistosoma mansoni	transcription factor btf3	0.0034	0.0382	0.045
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.3105	0.3624
Brugia malayi	Pip kinase protein 1	0.0013	0.0116	0.0191
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.0382	0.9071
Schistosoma mansoni	phosphatidylinositol-4-phosphate-5-kinaseputativ e	0.0013	0.0116	0.0136
Echinococcus granulosus	transcription factor btf3	0.0034	0.0382	0.0407
Leishmania major	basic transcription factor 3a, putative	0.0034	0.0382	0.9071
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0163	0.2029	0.2352
Onchocerca volvulus		0.0036	0.041	0.0374
Plasmodium falciparum	basic transcription factor 3b, putative	0.0034	0.0382	1
Toxoplasma gondii	NAC domain-containing protein	0.0034	0.0382	0.525
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0163	0.2029	0.2386
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.041	0.0482
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0305	0.0811
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.3105	0.3079
Mycobacterium ulcerans	lipase LipD	0.0036	0.041	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0534	0.0628
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.041	0.5
Brugia malayi	Muscleblind-like protein	0.0145	0.18	0.572
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.3105	0.3624
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0037	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0036	0.041	0.1151
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.041	1
Onchocerca volvulus		0.0247	0.3105	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.3 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: CHEMBL1170251

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 1137109