Detailed information for compound 2108765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 294.147 | Formula: C16H22O5
  • H donors: 3 H acceptors: 5 LogP: 2.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 0
  • SMILES: OC(=O)C(CC(=O)O)(CCc1ccc(cc1)C(C)(C)C)O
  • InChi: InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)
  • InChiKey: QNFWRHKLBLSSPB-UHFFFAOYSA-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 13 (sodium-dependent citrate transporter), member 5 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi Low-affinity phosphate transporter PHO91 Get druggable targets OG5_127239 All targets in OG5_127239
Echinococcus multilocularis solute carrier family 13 Get druggable targets OG5_127239 All targets in OG5_127239
Leishmania braziliensis sodium/sulphate symporter, putative Get druggable targets OG5_127239 All targets in OG5_127239
Candida albicans similar to S. cerevisiae phosphate permease PHO87 Get druggable targets OG5_127239 All targets in OG5_127239
Neospora caninum solute carrier family 13, putative Get druggable targets OG5_127239 All targets in OG5_127239
Trypanosoma congolense Low-affinity phosphate transporter PHO91 Get druggable targets OG5_127239 All targets in OG5_127239
Schistosoma mansoni hypothetical protein Get druggable targets OG5_127239 All targets in OG5_127239
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127239 All targets in OG5_127239
Leishmania infantum sodium/sulphate symporter, putative Get druggable targets OG5_127239 All targets in OG5_127239
Echinococcus multilocularis solute carrier family 13 Get druggable targets OG5_127239 All targets in OG5_127239
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127239 All targets in OG5_127239
Candida albicans similar to S. cerevisiae low-affinity phosphate transporter PHO91 Get druggable targets OG5_127239 All targets in OG5_127239
Schistosoma mansoni sodium/dicarboxylate cotransporter-related Get druggable targets OG5_127239 All targets in OG5_127239
Candida albicans similar to S. cerevisiae low-affinity phosphate transporter PHO91 Get druggable targets OG5_127239 All targets in OG5_127239
Echinococcus granulosus solute carrier family 13 Get druggable targets OG5_127239 All targets in OG5_127239
Trichomonas vaginalis Inorganic phosphate transporter, putative Get druggable targets OG5_127239 All targets in OG5_127239
Schistosoma japonicum Solute carrier family 13 member 4, putative Get druggable targets OG5_127239 All targets in OG5_127239
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127239 All targets in OG5_127239
Schistosoma japonicum expressed protein Get druggable targets OG5_127239 All targets in OG5_127239
Schistosoma japonicum IPR000437,Prokaryotic membrane lipoprotein lipid attachment site,domain-containing Get druggable targets OG5_127239 All targets in OG5_127239
Brugia malayi NaDC-2 Get druggable targets OG5_127239 All targets in OG5_127239
Trypanosoma brucei gambiense sodium/sulphate symporter, putative Get druggable targets OG5_127239 All targets in OG5_127239
Trichomonas vaginalis sodium-dependent high-affinity dicarboxylate transporter, putative Get druggable targets OG5_127239 All targets in OG5_127239
Leishmania mexicana sodium/sulphate symporter, putative Get druggable targets OG5_127239 All targets in OG5_127239
Echinococcus granulosus solute carrier family 13 Get druggable targets OG5_127239 All targets in OG5_127239
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127239 All targets in OG5_127239
Trichomonas vaginalis Inorganic phosphate transporter, putative Get druggable targets OG5_127239 All targets in OG5_127239
Leishmania major sodium/sulphate symporter, putative Get druggable targets OG5_127239 All targets in OG5_127239
Candida albicans similar to S. cerevisiae phosphate permease PHO87 Get druggable targets OG5_127239 All targets in OG5_127239
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127239 All targets in OG5_127239
Echinococcus granulosus solute carrier family 13 Get druggable targets OG5_127239 All targets in OG5_127239
Schistosoma japonicum Solute carrier family 13 member 2, putative Get druggable targets OG5_127239 All targets in OG5_127239
Schistosoma japonicum Solute carrier family 13 member 5, putative Get druggable targets OG5_127239 All targets in OG5_127239
Leishmania donovani Low-affinity phosphate transporter PHO91 Get druggable targets OG5_127239 All targets in OG5_127239
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127239 All targets in OG5_127239
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127239 All targets in OG5_127239
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127239 All targets in OG5_127239
Echinococcus multilocularis solute carrier family 13 Get druggable targets OG5_127239 All targets in OG5_127239

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
Trichomonas vaginalis Inorganic phosphate transporter, putative 0.0107 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0107 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0107 1 1
Echinococcus multilocularis solute carrier family 13 0.0107 1 0.5
Trichomonas vaginalis sodium-dependent high-affinity dicarboxylate transporter, putative 0.0107 1 1
Echinococcus granulosus solute carrier family 13 0.0107 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0107 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0107 1 1
Echinococcus granulosus solute carrier family 13 0.0107 1 0.5
Schistosoma mansoni sodium/dicarboxylate cotransporter-related 0.0107 1 1
Trichomonas vaginalis Inorganic phosphate transporter, putative 0.0107 1 1
Echinococcus granulosus solute carrier family 13 0.0107 1 0.5
Echinococcus multilocularis solute carrier family 13 0.0107 1 0.5
Echinococcus multilocularis solute carrier family 13 0.0107 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0107 1 1
Leishmania major sodium/sulphate symporter, putative 0.0107 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0107 1 1
Trypanosoma cruzi Low-affinity phosphate transporter PHO91 0.0059 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method ChEMBL. 26734723
IC50 (binding) = 6.1 Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis ChEMBL. 26734723
IC50 (binding) = 0.8 uM Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis ChEMBL. 26734723

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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