Detailed information for compound 214498

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 817.901 | Formula: C38H64IN3O6S
  • H donors: 1 H acceptors: 3 LogP: 7.22 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC1(CCCC)[C@H](O)[C@H](c2ccc(cc2)OCCOCCOCC[N+](CC)(CC)CC)c2c(S(=O)(=O)N1C)ccc(c2)N(C)C.[I-]
  • InChi: 1S/C38H64N3O6S.HI/c1-9-14-22-38(23-15-10-2)37(42)36(34-30-32(39(6)7)18-21-35(34)48(43,44)40(38)8)31-16-19-33(20-17-31)47-29-28-46-27-26-45-25-24-41(11-3,12-4)13-5;/h16-21,30,36-37,42H,9-15,22-29H2,1-8H3;1H/q+1;/p-1/t36-,37-;/m1./s1
  • InChiKey: GECNNFGTYHBXBF-OBKOODKPSA-M  

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
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
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 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
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 Conserved hypothetical protein 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

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
Loa Loa (eye worm) hypothetical protein 0.0281 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0048 0.1406 0.1406
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0048 0.1406 0.1406
Echinococcus granulosus metabotropic glutamate receptor 5 0.0029 0.0704 0.0704
Onchocerca volvulus 0.0048 0.1406 0.1406
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0015 0.0204 0.0204
Schistosoma mansoni sodium/chloride dependent transporter 0.0048 0.1406 0.1406
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.1373 0.1373
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0048 0.1406 0.1406
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0048 0.1406 0.1406
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0048 0.1406 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0048 0.1406 0.1406
Plasmodium falciparum transporter, putative 0.0048 0.1406 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.1406 0.1406
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0106 0.0106
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.8773 0.8773
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0048 0.1406 0.1406
Plasmodium falciparum amino acid transporter, putative 0.0048 0.1406 0.5
Loa Loa (eye worm) glutamate receptor 0.0023 0.0501 0.0501
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0048 0.1406 0.1406
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.8773 0.8773
Loa Loa (eye worm) hypothetical protein 0.0281 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0048 0.1406 0.1406
Echinococcus granulosus serotonin transporter 0.0281 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0281 1 1
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.5073 0.5073
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.1124 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0048 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.0048 0.1406 0.1406
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.8773 0.8773
Schistosoma mansoni sodium/chloride dependent transporter 0.0048 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.0048 0.1406 0.1406
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.1373 0.1373
Loa Loa (eye worm) hypothetical protein 0.0048 0.1406 0.1406
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0106 0.0106
Loa Loa (eye worm) hypothetical protein 0.0048 0.1406 0.1406
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0048 0.1406 0.1406
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0281 1 1
Loa Loa (eye worm) hypothetical protein 0.0247 0.8773 0.8773
Echinococcus multilocularis serotonin transporter 0.0281 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0048 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.0048 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.0281 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0048 0.1406 0.1406
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0023 0.0501 0.0501
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0029 0.0704 0.0704
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.8773 0.8773
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0048 0.1406 0.1406
Onchocerca volvulus 0.0048 0.1406 0.1406
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.1227 0.1227
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.8773 0.8773
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0106 0.0106
Plasmodium vivax amine transporter, putative 0.0048 0.1406 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0106 0.0106
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0048 0.1406 0.1406
Loa Loa (eye worm) norepinephrine transporter 0.0281 1 1
Onchocerca volvulus 0.0281 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.1227 0.1227
Loa Loa (eye worm) hypothetical protein 0.0012 0.0106 0.0106
Brugia malayi Receptor family ligand binding region containing protein 0.0015 0.0204 0.0204
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.3348 0.3348
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0106 0.0106
Echinococcus multilocularis sodium and chloride dependent glycine 0.0048 0.1406 0.1406
Loa Loa (eye worm) serotonin transporter b 0.0281 1 1
Toxoplasma gondii hypothetical protein 0.0048 0.1406 0.5
Onchocerca volvulus 0.0048 0.1406 0.1406
Onchocerca volvulus 0.0247 0.8773 0.8773
Loa Loa (eye worm) hypothetical protein 0.0029 0.0704 0.0704
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0048 0.1406 0.1406
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0015 0.0204 0.0204
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0048 0.1406 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.1124 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0281 1 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0048 0.1406 0.1406
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0048 0.1406 0.1406
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.8773 0.8773
Loa Loa (eye worm) hypothetical protein 0.0048 0.1406 0.1406
Brugia malayi hypothetical protein 0.0048 0.1406 0.1406
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0048 0.1406 0.1406
Toxoplasma gondii hypothetical protein 0.0048 0.1406 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0048 0.1406 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0048 0.1406 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0281 1 0.5
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0048 0.1406 0.1406
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.1227 0.1227
Brugia malayi Sodium Bile acid symporter family protein 0.0247 0.8773 0.8773
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0048 0.1406 0.1406
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0106 0.0106
Echinococcus granulosus sodium and chloride dependent glycine 0.0048 0.1406 0.1406
Plasmodium vivax hypothetical protein, conserved 0.0048 0.1406 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0048 0.1406 0.1406
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.1227 0.1227
Loa Loa (eye worm) hypothetical protein 0.0037 0.1019 0.1019
Brugia malayi metabotropic glutamate receptor type 2 0.0029 0.0704 0.0704
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 0.8773 0.8773
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0048 0.1406 0.1406
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0106 0.0106
Brugia malayi Metabotropic glutamate receptor precursor. 0.0015 0.0204 0.0204
Echinococcus granulosus sodium and chloride dependent glycine 0.0048 0.1406 0.1406
Schistosoma mansoni metabotropic glutamate receptor 0.0192 0.674 0.674
Loa Loa (eye worm) hypothetical protein 0.0015 0.0204 0.0204
Loa Loa (eye worm) glutamate receptor 0.0015 0.0204 0.0204
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0048 0.1406 0.1406

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 200 nM In vitro inhibitory activity against uptake of [14C]-taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter ChEMBL. 14552767
IC50 (binding) = 200 nM In vitro inhibitory activity against uptake of [14C]-taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter ChEMBL. 14552767

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

1 literature reference was collected for this gene.

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