Detailed information for compound 1777210

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.703 | Formula: C26H36N2O7S2
  • H donors: 3 H acceptors: 6 LogP: 0.75 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)CCC(=O)NCS(=O)(=O)O
  • InChi: 1S/C26H36N2O7S2/c1-4-6-14-26(5-2)17-36(30,31)23-15-20(12-13-24(29)27-18-37(32,33)34)22(35-3)16-21(23)25(28-26)19-10-8-7-9-11-19/h7-11,15-16,25,28H,4-6,12-14,17-18H2,1-3H3,(H,27,29)(H,32,33,34)/t25-,26-/m1/s1
  • InChiKey: GHDJZKVROXOXFN-CLJLJLNGSA-N  


Substructure search Similarity search

Network

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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 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
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
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
Schistosoma mansoni sodium-bile acid cotransporter related 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 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 multilocularis 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax mannose-6-phosphate isomerase, putative 0.0102 0.1067 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0726 1 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.1038 0.0934
Loa Loa (eye worm) cytochrome P450 family protein 0.0079 0.0731 0.2323
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0556 0.1768
Trypanosoma cruzi phosphomannose isomerase, putative 0.0102 0.1067 1
Schistosoma mansoni hypothetical protein 0.0178 0.2155 0.2064
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.015 0.1753 1
Brugia malayi TAR-binding protein 0.0067 0.0556 0.1768
Schistosoma mansoni mannose-6-phosphate isomerase 0.0102 0.1067 0.0963
Loa Loa (eye worm) hypothetical protein 0.0188 0.229 0.7283
Plasmodium falciparum mannose-6-phosphate isomerase, putative 0.0102 0.1067 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.3145 0.2741
Loa Loa (eye worm) tyrosinase 1 0.0188 0.229 0.7283
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4006 1
Brugia malayi Cytochrome P450 family protein 0.0079 0.0731 0.2323
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.1708 0.1611
Trypanosoma brucei phosphomannose isomerase 0.0102 0.1067 0.9588
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4006 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4006 1
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA 0.0102 0.1067 0.6085
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.3145 0.2741
Treponema pallidum fructose-bisphosphate aldolase 0.0307 0.4006 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0353 0.1121
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.3145 0.2741
Echinococcus granulosus geminin 0.0178 0.2155 0.1693
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0556 0.0446
Schistosoma mansoni hypothetical protein 0.0178 0.2155 0.2064
Leishmania major phosphomannose isomerase 0.0102 0.1067 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.015 0.1753 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.229 0.7283
Echinococcus multilocularis geminin 0.0178 0.2155 0.1693
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0307 0.4006 1
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0188 0.229 0.7283
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0307 0.4006 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 0.3145 0.3065
Entamoeba histolytica phosphomannose isomerase, putative 0.0102 0.1067 0.2128
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0556 0.0446
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0115 0.0365
Giardia lamblia Fructose-bisphosphate aldolase 0.0307 0.4006 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4006 1
Toxoplasma gondii phosphomannose isomerase type I protein 0.0102 0.1067 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0556 0.0446
Brugia malayi ShTK domain containing protein 0.0188 0.229 0.7283
Brugia malayi Sodium Bile acid symporter family protein 0.0247 0.3145 1
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0102 0.1067 0.3392
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4006 1
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0102 0.1067 0.3392
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4006 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0556 0.0446
Loa Loa (eye worm) ShTK domain-containing protein 0.0188 0.229 0.7283
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4006 1
Schistosoma mansoni tyrosinase precursor 0.0188 0.229 0.2201
Schistosoma mansoni hypothetical protein 0.0105 0.1112 0.1009
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0353 0.1121
Loa Loa (eye worm) hypothetical protein 0.0247 0.3145 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0188 0.229 0.7283
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0102 0.1067 0.3392
Schistosoma mansoni microtubule-associated protein tau 0.0726 1 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.0556 0.1768
Brugia malayi RNA binding protein 0.0067 0.0556 0.1768
Echinococcus multilocularis mannose 6 phosphate isomerase 0.0102 0.1067 0.0541
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0353 0.1121
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0102 0.1067 0.3392
Trypanosoma cruzi phosphomannose isomerase, putative 0.0102 0.1067 1
Trypanosoma brucei RNA helicase, putative 0.0105 0.1112 1
Brugia malayi MH2 domain containing protein 0.0126 0.14 0.4453
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.3145 0.2741
Brugia malayi Common central domain of tyrosinase family protein 0.0188 0.229 0.7283
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.14 0.4453
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4006 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.015 0.1753 1
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0556 0.1768
Echinococcus granulosus mannose 6 phosphate isomerase 0.0102 0.1067 0.0541
Onchocerca volvulus 0.0247 0.3145 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0188 0.229 0.7283
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0556 0.0446
Loa Loa (eye worm) hypothetical protein 0.0052 0.0353 0.1121
Schistosoma mansoni tyrosinase precursor 0.0188 0.229 0.2201
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.14 0.4453
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.3145 0.2741
Loa Loa (eye worm) hypothetical protein 0.0036 0.0115 0.0365
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0188 0.229 0.7283
Loa Loa (eye worm) ShTK domain-containing protein 0.0188 0.229 0.7283
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0556 0.1768
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.3145 0.2741

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 167 nM Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis ChEMBL. 23678871
IC50 (binding) = 167 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
IC50 (binding) = 167 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

Bibliographic References

1 literature reference was collected for this gene.

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