Detailed information for compound 212607

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.683 | Formula: C27H40N2O4S
  • H donors: 1 H acceptors: 3 LogP: 5.5 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(c2)OC)c2c(S(=O)(=O)N1C)ccc(c2)N(C)C
  • InChi: 1S/C27H40N2O4S/c1-7-9-16-27(17-10-8-2)26(30)25(20-12-11-13-22(18-20)33-6)23-19-21(28(3)4)14-15-24(23)34(31,32)29(27)5/h11-15,18-19,25-26,30H,7-10,16-17H2,1-6H3/t25-,26-/m1/s1
  • InChiKey: XYVUGRAVQKLPPU-CLJLJLNGSA-N  

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
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 IPR002657,Bile acid:sodium symporter,domain-containing 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
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 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

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 falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.06 0.7207 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0228 0.2539 0.2454
Loa Loa (eye worm) thymidylate synthase 0.0228 0.2539 0.2539
Brugia malayi hypothetical protein 0.0109 0.1039 0.1039
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.06 0.7207 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.2779 0.0321
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 0.2779 0.2696
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0823 1 1
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.1522 0.1424
Loa Loa (eye worm) dihydrofolate reductase 0.0823 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.06 0.7207 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0109 0.1039 0.1442
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.2779 0.0321
Echinococcus multilocularis dihydrofolate reductase 0.0823 1 1
Onchocerca volvulus 0.0247 0.2779 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0113 0.0113
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.0935 0.0832
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0315 0.0315
Schistosoma mansoni dihydrofolate reductase 0.0823 1 1
Brugia malayi Sodium Bile acid symporter family protein 0.0247 0.2779 0.2779
Loa Loa (eye worm) hypothetical protein 0.0247 0.2779 0.2779
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0051 0.0315 0.0315
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0823 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.2779 0.0321
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.1039 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0823 1 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.2779 0.0321
Echinococcus granulosus dihydrofolate reductase 0.0823 1 1
Brugia malayi Dihydrofolate reductase 0.0823 1 1
Brugia malayi thymidylate synthase 0.0228 0.2539 0.2539
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.06 0.7207 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0228 0.2539 0.1674
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0315 0.0315
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.2779 0.0321
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.2779 0.0321
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0823 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.06 0.7207 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.06 0.7207 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0315 0.0315

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1200 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) = 1200 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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