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)Nc1c(C)cccc1C)C)C)O)C
InChi: 1S/C37H56N2O6/c1-21(9-13-31(42)38-29(35(44)45)12-14-32(43)39-34-22(2)7-6-8-23(34)3)26-10-11-27-33-28(16-18-37(26,27)5)36(4)17-15-25(40)19-24(36)20-30(33)41/h6-8,21,24-30,33,40-41H,9-20H2,1-5H3,(H,38,42)(H,39,43)(H,44,45)/t21-,24-,25-,26-,27+,28+,29+,30-,33+,36+,37-/m1/s1
InChiKey: XLDAXYAARTVRGM-AAVZYEHQSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
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
Schistosoma japonicum	ko:K03453 bile acid:Na+ symporter, BASS family, putative	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 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
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
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

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	Sodium Bile acid symporter family protein	0.0247	0.2804	1
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0031	0.0016
Echinococcus granulosus	geminin	0.0518	0.5968	0.6056
Schistosoma mansoni	sodium-bile acid cotransporter related	0.01	0.1087	0.1091
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0328	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0328	0.1071
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0073	0.2227
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0328	1
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.2804	0.2828
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0073	0.2227
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0073	0.2227
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0149	0.0118
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0328	0.0745
Schistosoma mansoni	sodium-bile acid cotransporter	0.0147	0.1633	0.1647
Onchocerca volvulus		0.0247	0.2804	1
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0031	0.0016
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0073	0.2227
Schistosoma mansoni	hypothetical protein	0.0518	0.5968	0.6063
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0149	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0073	0.2227
Echinococcus multilocularis	geminin	0.0518	0.5968	0.5955
Echinococcus granulosus	dnaJ subfamily B	0.0849	0.9834	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0328	0.1071
Schistosoma mansoni	microtubule-associated protein tau	0.0735	0.8497	0.8639
Echinococcus multilocularis	dnaJ subfamily B	0.0849	0.9834	0.9834
Schistosoma mansoni	hypothetical protein	0.0072	0.0753	0.0751
Onchocerca volvulus		0.0161	0.1795	0.636
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0328	0.0745
Schistosoma mansoni	cpg binding protein	0.006	0.0612	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0328	0.1071
Entamoeba histolytica	hypothetical protein	0.0072	0.0753	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0328	0.0745
Schistosoma mansoni	ap endonuclease	0.002	0.0149	0.0136
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0328	0.1071
Brugia malayi	CXXC zinc finger family protein	0.006	0.0612	0.2094
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0072	0.0753	0.0724
Echinococcus granulosus	microtubule associated protein 2	0.0735	0.8497	0.8636
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0328	0.0303
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0149	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0328	0.1071
Loa Loa (eye worm)	CXXC zinc finger family protein	0.006	0.0612	0.2094
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0073	0.2227
Entamoeba histolytica	hypothetical protein	0.0072	0.0753	1
Brugia malayi	beta-lactamase	0.0035	0.0328	0.1071
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0073	0.2227
Entamoeba histolytica	hypothetical protein	0.0072	0.0753	1
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0149	0.4545
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0073	0.2227
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0073	0.2227
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0328	0.0745
Brugia malayi	beta-lactamase family protein	0.0035	0.0328	0.1071
Trichomonas vaginalis	helicase, putative	0.0014	0.0073	0.2227
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0328	0.1071
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0328	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0328	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0073	0.2227
Mycobacterium ulcerans	lipase LipD	0.0035	0.0328	1
Schistosoma mansoni	coup transcription factor	0.001	0.0031	0.0016
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0031	0.0016
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0073	0.2227
Echinococcus multilocularis	microtubule associated protein 2	0.0735	0.8497	0.8493
Echinococcus multilocularis	cpg binding protein	0.0063	0.0651	0.0622
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0328	1
Onchocerca volvulus		0.006	0.0612	0.2094
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0031	0.0016
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.2554	1
Brugia malayi	hypothetical protein	0.0161	0.1795	0.636
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0328	1
Schistosoma mansoni	hypothetical protein	0.0849	0.9834	1
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0328	1
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1795	0.636
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0328	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0328	1
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.2804	0.2828
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0328	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0328	0.165
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0149	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0328	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0031	0.0016
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0328	0.0745
Schistosoma mansoni	cpg binding protein	0.0063	0.0651	0.0648
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0328	0.0298
Onchocerca volvulus		0.0035	0.0328	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0328	0.1071
Entamoeba histolytica	hypothetical protein	0.0072	0.0753	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0328	0.0319
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0031	0.0016
Brugia malayi	F/Y-rich N-terminus family protein	0.0018	0.0128	0.0349
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0328	0.0745
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0031	0.0016
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.2804	0.2781
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0149	0.4545
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0149	0.5
Schistosoma mansoni	hypothetical protein	0.0518	0.5968	0.6063
Loa Loa (eye worm)	histone methyltransferase	0.0018	0.0131	0.0359
Schistosoma mansoni	transcription factor LCR-F1	0.0072	0.0753	0.0751
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0328	0.0745
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0015	0.0088	0.0057
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0031	0.0016
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0247	0.2804	0.284
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0328	0.1071
Onchocerca volvulus		0.0035	0.0328	0.1071
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0328	0.0745
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0018	0.0131	0.01
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0031	0.0016
Trichomonas vaginalis	esterase, putative	0.0035	0.0328	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0031	0.0016
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0073	0.2227
Brugia malayi	hypothetical protein	0.0072	0.0753	0.2603
Leishmania major	hypothetical protein, conserved	0.0035	0.0328	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0328	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0328	0.1071
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0015	0.0088	0.0058
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0031	0.0016
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0328	0.1071
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0328	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0328	0.0745
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0328	1
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.2804	0.2781
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0149	0.0425
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.2804	0.2781
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0126	0.1393	0.1403
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0149	0.0425
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0073	0.2227
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0015	0.0088	0.0058
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0072	0.0753	0.0736
Schistosoma mansoni	ap endonuclease	0.002	0.0149	0.0136
Schistosoma mansoni	cpg binding protein	0.0063	0.0651	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0247	0.2804	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0073	0.2227
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0015	0.0088	0.0057
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0328	0.0319
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0328	0.0745
Onchocerca volvulus		0.0035	0.0328	0.1071
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0113	0.1235	1
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0328	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0073	0.2227
Echinococcus granulosus	cpg binding protein	0.0063	0.0651	0.0633
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0031	0.0016
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0018	0.0131	0.0102
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0073	0.2227
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.2804	0.2828
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0149	0.012
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0073	0.2227
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0015	0.0088	0.0074

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8.07 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: CHEMBL1170250

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 1202212