TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 664.795 | Formula: C36H51F3N2O6
H donors: 5 H acceptors: 6 LogP: 6.35 Rotable bonds: 13
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)Nc1ccc(cc1)C(F)(F)F)C)C)O)C
InChi: 1S/C36H51F3N2O6/c1-20(4-12-31(45)41-28(33(46)47)11-13-30(44)40-23-7-5-21(6-8-23)36(37,38)39)25-9-10-26-32-27(15-17-35(25,26)3)34(2)16-14-24(42)18-22(34)19-29(32)43/h5-8,20,22,24-29,32,42-43H,4,9-19H2,1-3H3,(H,40,44)(H,41,45)(H,46,47)/t20-,22-,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1
InChiKey: XSAQOCAQXKRVPH-UDYKFFJNSA-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
Schistosoma japonicum	Conserved hypothetical 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
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
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
Echinococcus granulosus	sodium bile acid cotransporter	Get druggable targets OG5_128996	All targets in OG5_128996
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 japonicum	ko:K03453 bile acid:Na+ symporter, BASS family, putative	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	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	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0165	0.0642
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0154	0.1419	0.1792
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0057	0.0217	0.0844
Brugia malayi	Importin beta-1 subunit	0.0064	0.0295	0.1147
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0366	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0217	0.0274
Brugia malayi	hypothetical protein	0.0134	0.1168	0.4535
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0165	0.0209
Leishmania major	carbonic anhydrase-like protein	0.0154	0.1419	1
Echinococcus granulosus	snurportin 1	0.0678	0.7915	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0165	0.0079
Schistosoma mansoni	sodium-bile acid cotransporter related	0.01	0.0751	0.0949
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0165	0.0099
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.0366	0.1422
Loa Loa (eye worm)	hypothetical protein	0.0247	0.2575	0.3253
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0228	0.0288
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.0366	0.0281
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0047	0.0087	0.0339
Schistosoma mansoni	hypothetical protein	0.0197	0.1955	0.2471
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0047	0.0087	0.5
Onchocerca volvulus		0.0247	0.2575	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0064	0.0295	0.1562
Trypanosoma brucei	carbonic anhydrase-like protein	0.0154	0.1419	1
Echinococcus multilocularis	geminin	0.0197	0.1955	0.1885
Schistosoma mansoni	hypothetical protein	0.0678	0.7915	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0228	0.0885
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0678	0.7915	1
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.2575	0.3178
Plasmodium falciparum	importin beta, putative	0.0064	0.0295	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0057	0.0217	0.0844
Schistosoma mansoni	carbonic anhydrase	0.0057	0.0217	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1168	0.1475
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0366	0.0462
Schistosoma mansoni	importin beta-1	0.0064	0.0295	0.0373
Echinococcus multilocularis	carbonic anhydrase	0.0057	0.0217	0.0131
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.2575	0.2509
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0154	0.1419	1
Trichomonas vaginalis	importin beta-1, putative	0.0051	0.0146	1
Entamoeba histolytica	hypothetical protein	0.0051	0.0146	1
Plasmodium vivax	importin-beta 2, putative	0.0064	0.0295	1
Echinococcus granulosus	geminin	0.0197	0.1955	0.2386
Echinococcus granulosus	importin subunit beta 1	0.0064	0.0295	0.0266
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0165	0.0209
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.2575	0.2509
Echinococcus multilocularis	carbonic anhydrase II	0.0154	0.1419	0.1343
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0165	0.0099
Schistosoma mansoni	ran	0.0047	0.0087	0.011
Toxoplasma gondii	hypothetical protein	0.0057	0.0217	0.6248
Schistosoma mansoni	hypothetical protein	0.0197	0.1955	0.2471
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.0366	0.0462
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0154	0.1419	0.1792
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0165	0.0079
Schistosoma mansoni	carbonic anhydrase-related	0.0057	0.0217	0.0274
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0366	0.0462
Echinococcus granulosus	carbonic anhydrase	0.0057	0.0217	0.0166
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.0366	0.0462
Echinococcus multilocularis	snurportin 1	0.0678	0.7915	0.7897
Trypanosoma brucei	importin beta-1 subunit, putative	0.0064	0.0295	0.1562
Schistosoma mansoni	hypothetical protein	0.0057	0.0217	0.0274
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0154	0.1419	1
Brugia malayi	TAR-binding protein	0.0069	0.0366	0.1422
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0154	0.1419	0.551
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0154	0.1419	0.1792
Toxoplasma gondii	HEAT repeat-containing protein	0.0064	0.0295	1
Schistosoma mansoni	carbonic anhydrase-related	0.0057	0.0217	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0217	0.0274
Loa Loa (eye worm)	RNA binding protein	0.0069	0.0366	0.0462
Echinococcus multilocularis	carbonic anhydrase	0.0057	0.0217	0.0131
Brugia malayi	RNA, U transporter 1	0.0181	0.1747	0.6786
Brugia malayi	RNA binding protein	0.0069	0.0366	0.1422
Schistosoma mansoni	ran	0.0047	0.0087	0.011
Echinococcus granulosus	carbonic anhydrase II	0.0154	0.1419	0.1701
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0057	0.0217	0.0844
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0247	0.2575	0.3253
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0366	0.0462
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	0.2575	0.2509
Plasmodium falciparum	carbonic anhydrase	0.0057	0.0217	0.6248
Echinococcus granulosus	tar DNA binding protein	0.0069	0.0366	0.0356
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0051	0.0146	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0295	0.0373
Echinococcus multilocularis	carbonic anhydrase	0.0057	0.0217	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0228	0.0288
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.2575	0.3178
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0217	0.0274
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0165	0.0209
Brugia malayi	Sodium Bile acid symporter family protein	0.0247	0.2575	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0165	0.0209
Echinococcus granulosus	carbonic anhydrase	0.0057	0.0217	0.0166
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0047	0.0087	0.011
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1168	0.1475
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0228	0.0885
Schistosoma mansoni	sodium-bile acid cotransporter	0.0147	0.1331	0.1682
Echinococcus granulosus	carbonic anhydrase	0.0057	0.0217	0.0166
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0057	0.0217	0.0274
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0051	0.0146	0.0443
Loa Loa (eye worm)	carbonic anhydrase 3	0.0154	0.1419	0.1792
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	0.2575	0.3178
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0051	0.0146	1
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0366	0.0462
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0057	0.0217	0.0844
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0057	0.0217	0.0844
Echinococcus multilocularis	importin subunit beta 1	0.0064	0.0295	0.021
Leishmania major	importin beta-1 subunit, putative	0.0051	0.0146	0.0443
Schistosoma mansoni	carbonic anhydrase-related	0.0057	0.0217	0.0274
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0154	0.1419	0.551

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.02 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: CHEMBL1170055

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 1161634