Detailed information for compound 948371

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.738 | Formula: C32H50O3
  • H donors: 2 H acceptors: 2 LogP: 8.32 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCC/C=C\[C@@H](C#CC#C[C@H](O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)C=C)O
  • InChi: 1S/C32H50O3/c1-7-9-10-11-12-13-14-18-27(33)19-15-16-20-28(8-2)35-32(6)23-17-22-31(5)24-21-26(25-29(31)32)30(3,4)34/h8,14,18,26-29,33-34H,2,7,9-13,17,21-25H2,1,3-6H3/b18-14-/t26-,27+,28-,29-,31-,32-/m1/s1
  • InChiKey: LEAHHMLIRIMDNS-PMKWWRLWSA-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 peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0617 0.2791 1
Loa Loa (eye worm) prolyl oligopeptidase 0.1836 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0146 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0617 0.2791 1
Entamoeba histolytica hypothetical protein, conserved 0.0146 0 0.5
Mycobacterium tuberculosis Probable peptidase 0.0146 0 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0146 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1836 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0146 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1836 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0617 0.2791 1
Brugia malayi hypothetical protein 0.0472 0.193 0.193
Trichomonas vaginalis conserved hypothetical protein 0.0146 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0472 0.193 0.193
Giardia lamblia Alanyl dipeptidyl peptidase 0.0146 0 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0146 0 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0146 0 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0146 0 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0617 0.2791 0.2791
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1836 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0617 0.2791 0.2791
Echinococcus granulosus Dipeptidyl peptidase 9 0.0617 0.2791 0.2791
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1836 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0146 0 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0146 0 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0146 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0617 0.2791 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0617 0.2791 0.2791
Entamoeba histolytica prolyl oligopeptidase family protein 0.0146 0 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0617 0.2791 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0146 0 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0617 0.2791 1
Plasmodium vivax hypothetical protein, conserved 0.0146 0 0.5
Plasmodium falciparum peptidase, putative 0.0146 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1.9 uM Agonist activity at human PPARgamma expressed in HEK293 cells incubated for 18 hrs by luciferase reporter gene assay ChEMBL. 25333853
FC (binding) = 1.6 Agonist activity at human PPARgamma expressed in HEK293 cells assessed as induction of receptor activation at 10 uM incubated for 18 hrs by luciferase reporter gene assay relative to untreated control ChEMBL. 25333853

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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