Detailed information for compound 345459

Basic information

Technical information
  • TDR Targets ID: 345459
  • Name: sodium 8-hydroxy-8-(2-pentoxypyridin-3-yl)oct -5-ynoate
  • MW: 341.377 | Formula: C18H24NNaO4
  • H donors: 1 H acceptors: 4 LogP: 3.59 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCOc1ncccc1C(CC#CCCCC(=O)[O-])O.[Na+]
  • InChi: 1S/C18H25NO4.Na/c1-2-3-8-14-23-18-15(10-9-13-19-18)16(20)11-6-4-5-7-12-17(21)22;/h9-10,13,16,20H,2-3,5,7-8,11-12,14H2,1H3,(H,21,22);/q;+1/p-1
  • InChiKey: GEQPYYBTCJVBRL-UHFFFAOYSA-M  

Network

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Synonyms

  • sodium 8-hydroxy-8-(2-pentoxy-3-pyridyl)oct-5-ynoate
  • sodium 8-hydroxy-8-(2-pentoxy-3-pyridyl)-5-octynoate
  • sodium 8-(2-amoxy-3-pyridyl)-8-hydroxy-oct-5-ynoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni nuclear hormone receptor superfamily protein-related Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.1607 0.2106 0.3431
Onchocerca volvulus Matrilysin homolog 0.2514 0.4954 1
Mycobacterium leprae PROBABLE HYDROLASE 0.138 0.1395 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.138 0.1395 0.1537
Brugia malayi Matrixin family protein 0.2741 0.5665 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.4121 1 0.5
Schistosoma mansoni hypothetical protein 0.1607 0.2106 1
Brugia malayi Hemopexin family protein 0.1607 0.2106 0.2947
Mycobacterium ulcerans hydrolase 0.138 0.1395 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.2514 0.4954 1
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.3722 0.8746 0.5
Loa Loa (eye worm) hypothetical protein 0.138 0.1395 0.1537
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1133 0.0619 0.2939
Loa Loa (eye worm) matrixin family protein 0.2514 0.4954 0.859
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.138 0.1395 0.5
Loa Loa (eye worm) matrixin family protein 0.2741 0.5665 1

Activities

Activity type Activity value Assay description Source Reference
Transactivation (functional) = 25 % In vitro activity against human peroxisome proliferator activated gamma/Gal4 in cell-based transactivation assay ChEMBL. 16137885
Transactivation (functional) = 183 % In vitro activity against human peroxisome proliferator activated alpha /Gal4 in cell-based transactivation assay ChEMBL. 16137885
EC50 (functional) = 1543 nM In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay ChEMBL. 16137885
EC50 (functional) = 1543 nM In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay ChEMBL. 16137885
EC50 (functional) > 10000 nM In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay ChEMBL. 16137885
EC50 (functional) > 10000 nM In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay ChEMBL. 16137885
Ki (binding) > 10000 nM Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone ChEMBL. 16137885
Ki (binding) > 10000 nM Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone ChEMBL. 16137885
Transactivation (functional) = 25 % In vitro activity against human peroxisome proliferator activated gamma/Gal4 in cell-based transactivation assay ChEMBL. 16137885
Transactivation (functional) = 183 % In vitro activity against human peroxisome proliferator activated alpha /Gal4 in cell-based transactivation assay ChEMBL. 16137885

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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