TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 581.661 | Formula: C27H40N3O7PS
H donors: 5 H acceptors: 6 LogP: -0.85 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)CNC(=O)CNCCP(=O)(O)O
InChi: 1S/C27H40N3O7PS/c1-4-6-12-27(5-2)19-39(35,36)24-15-21(17-29-25(31)18-28-13-14-38(32,33)34)23(37-3)16-22(24)26(30-27)20-10-8-7-9-11-20/h7-11,15-16,26,28,30H,4-6,12-14,17-19H2,1-3H3,(H,29,31)(H2,32,33,34)/t26-,27-/m1/s1
InChiKey: JACVRKLACWGKDH-KAYWLYCHSA-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		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
Schistosoma mansoni	sodium-bile acid cotransporter related	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 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 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
Loa Loa (eye worm)	hypothetical protein	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
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
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.021	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.0048	0.0048
Leishmania major	DNA polymerase eta, putative	0.0021	0.021	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.1435	0.1435
Schistosoma mansoni	sodium-bile acid cotransporter	0.0147	0.5668	0.5668
Echinococcus granulosus	geminin	0.0148	0.5704	0.5704
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.0048	0.0048
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0188	0.8594
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.021	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0188	1
Brugia malayi	Isocitrate dehydrogenase	0.0017	0.0048	0.0048
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0188	0.8594
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.021	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.225	0.225
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.0048	0.0048
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0188	0.8594
Loa Loa (eye worm)	RNA binding protein	0.0068	0.225	0.225
Schistosoma mansoni	hypothetical protein	0.0148	0.5704	0.5704
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1435	0.1435
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0048	0.0048
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0188	0.0188
Schistosoma mansoni	hypothetical protein	0.0061	0.1944	0.1944
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.225	0.225
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.021	0.021
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.021	0.021
Toxoplasma gondii	exonuclease III APE	0.002	0.0188	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.021	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.1435	0.1435
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0048	0.0048
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.021	1
Brugia malayi	MH2 domain containing protein	0.0232	0.9345	0.9345
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.021	1
Echinococcus granulosus	dna polymerase kappa	0.0021	0.021	0.021
Brugia malayi	TAR-binding protein	0.0068	0.225	0.225
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0061	0.1944	0.1944
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.021	1
Trypanosoma brucei	unspecified product	0.0021	0.021	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1435	0.1435
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1435	0.1435
Loa Loa (eye worm)	hypothetical protein	0.0192	0.7619	0.7619
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1435	0.1435
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.021	1
Echinococcus multilocularis	GPCR, family 2	0.0061	0.1944	0.1944
Schistosoma mansoni	sodium-bile acid cotransporter related	0.01	0.3649	0.3649
Schistosoma mansoni	hypothetical protein	0.0061	0.1944	0.1944
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0188	0.0188
Echinococcus multilocularis	dna polymerase eta	0.0021	0.021	0.021
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0188	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1435	0.1435
Echinococcus granulosus	GPCR family 2	0.0061	0.1944	0.1944
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.021	1
Leishmania major	DNA polymerase kappa, putative	0.0021	0.021	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.021	1
Brugia malayi	RNA binding protein	0.0068	0.225	0.225
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0188	0.8594
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.225	0.225
Schistosoma mansoni	DNA polymerase eta	0.0021	0.021	0.021
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.225	0.225
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.225	0.225
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.021	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.021	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0.0048	0.0048
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.021	0.021
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.021	0.021
Loa Loa (eye worm)	transcription factor SMAD2	0.0232	0.9345	0.9345
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.021	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.021	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0048	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0021	0.021	0.021
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.021	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.021	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.021	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0061	0.1944	0.1944
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0061	0.1944	0.1944
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.021	1
Echinococcus granulosus	tar DNA binding protein	0.0068	0.225	0.225
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.021	1
Schistosoma mansoni	hypothetical protein	0.0061	0.1944	0.1944
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0188	0.8594
Brugia malayi	isocitrate dehydrogenase	0.0017	0.0048	0.0048
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.021	0.021
Schistosoma mansoni	ap endonuclease	0.002	0.0188	0.0188
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.225	0.225
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.021	0.021
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.021	0.021
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1435	0.1435
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0131	0.4992	0.4992
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0188	0.0188
Schistosoma mansoni	hypothetical protein	0.0148	0.5704	0.5704
Giardia lamblia	DINP protein human, muc B family	0.0021	0.021	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0192	0.7619	0.7619
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.225	0.225
Loa Loa (eye worm)	MH2 domain-containing protein	0.0232	0.9345	0.9345
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.021	1
Echinococcus granulosus	dna polymerase eta	0.0021	0.021	0.021
Schistosoma mansoni	ap endonuclease	0.002	0.0188	0.0188
Brugia malayi	Latrophilin receptor protein 2	0.0061	0.1944	0.1944
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.225	0.225
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.021	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0061	0.1944	0.1944
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.021	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1435	0.1435
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0.0048	0.0048
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0188	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0061	0.1944	0.1944
Loa Loa (eye worm)	hypothetical protein	0.0061	0.1944	0.1944
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0192	0.7619	0.7619
Brugia malayi	latrophilin 2 splice variant baaae	0.0131	0.4992	0.4992
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0192	0.7619	0.7619
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.021	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0061	0.1944	0.1944
Echinococcus multilocularis	geminin	0.0148	0.5704	0.5704
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.021	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.021	0.021
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.021	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.021	1
Schistosoma mansoni	hypothetical protein	0.0131	0.4992	0.4992
Schistosoma mansoni	hypothetical protein	0.0061	0.1944	0.1944
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.021	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.225	0.225
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0188	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4670 nM	BindingDB_Patents: Inhibition Assay. On the day of the uptake experiment, 10 mM HEPES was added to Hank's Balanced Salt Solution, and the pH was adjusted to 7.4 with TRIS (HBSSH). The assay buffer was prepared by adding 100 uM [3H]-taurocholate and 10 uM cold taurocholate to room temperature HBSSH. A separate washing buffer was prepared by adding 10 uM cold taurocholate to HBSSH (30 ml per assay plate) and placed on ice. Using 100% DMSO, 8 point, 3-fold dilution curves for each test compound was prepared starting at 200 uM. Similarly, an 8 point dose response curve was prepared of the control compound [(3R,5R)-3-butyl-3-ethyl-7,8-bis(methyloxy)-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepine 1,1-dioxide (Brieaddy, L. E. WO9605188, 1996)] starting at 1.8 mM. Drug plates were created by adding 3 uL of each concentration to a v-bottom 96-well plate then diluted 60-fold with 177 uL of assay buffer. Plates were removed from the incubator and allowed to cool to ambient temperature.	ChEMBL.	No reference

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

No literature references available for this target.

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Detailed information for compound 1946774