Detailed information for compound 1575192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 611.812 | Formula: C35H53N3O6
  • H donors: 6 H acceptors: 6 LogP: 4.78 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 3
  • 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)Nc1ccccc1N)C)C)O)C
  • InChi: 1S/C35H53N3O6/c1-20(8-12-30(41)38-28(33(43)44)11-13-31(42)37-27-7-5-4-6-26(27)36)23-9-10-24-32-25(15-17-35(23,24)3)34(2)16-14-22(39)18-21(34)19-29(32)40/h4-7,20-25,28-29,32,39-40H,8-19,36H2,1-3H3,(H,37,42)(H,38,41)(H,43,44)/t20-,21-,22-,23-,24+,25+,28+,29-,32+,34+,35-/m1/s1
  • InChiKey: PQWLBCZVLOHKPP-GCDLXZGJSA-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
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
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 IPR002657,Bile acid:sodium symporter,domain-containing 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
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 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

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
Echinococcus granulosus traf and tnf receptor associated protein 0.0377 0.824 0.8194
Schistosoma mansoni hypothetical protein 0.0171 0.3414 0.3273
Echinococcus multilocularis geminin 0.0171 0.3414 0.3242
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.5204 0.5079
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.2852 0.2699
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0371 0.8108 0.8108
Onchocerca volvulus 0.0247 0.5204 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.3414 0.3273
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0452 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0452 1 1
Echinococcus granulosus transcription factor Dp 1 0.0262 0.5537 0.542
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.5204 0.5079
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.1756 0.1579
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0452 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0262 0.5537 0.542
Brugia malayi hypothetical protein 0.0036 0.0255 0.0255
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0583 0.0583
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0583 0.0583
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.021 0.021
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0452 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.5204 0.5079
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.5204 0.5079
Loa Loa (eye worm) hypothetical protein 0.0034 0.021 0.021
Loa Loa (eye worm) hypothetical protein 0.005 0.0583 0.0583
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0452 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0583 0.0583
Loa Loa (eye worm) hypothetical protein 0.0247 0.5204 0.5204
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0452 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.5204 0.5079
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0452 1 1
Echinococcus granulosus geminin 0.0171 0.3414 0.3242
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0452 1 1
Toxoplasma gondii endonuclease/exonuclease/phosphatase family protein 0.0366 0.7982 1
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.5204 0.5079
Brugia malayi Sodium Bile acid symporter family protein 0.0247 0.5204 0.5204
Schistosoma mansoni hypothetical protein 0.0036 0.0255 0.0046
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 0.5204 0.5101
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0452 1 1
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0377 0.824 0.824
Echinococcus multilocularis traf and tnf receptor associated protein 0.0377 0.824 0.8194
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0255 0.0046

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.64 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

Bibliographic References

1 literature reference was collected for this gene.

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