Detailed information for compound 413665

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.904 | Formula: C24H24ClNO5
  • H donors: 1 H acceptors: 3 LogP: 5.38 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(C(=O)O)Cc1ccc(nc1)OCCc1ccc(cc1C)Oc1cccc(c1)Cl
  • InChi: 1S/C24H24ClNO5/c1-16-12-21(31-20-5-3-4-19(25)14-20)8-7-18(16)10-11-30-23-9-6-17(15-26-23)13-22(29-2)24(27)28/h3-9,12,14-15,22H,10-11,13H2,1-2H3,(H,27,28)
  • InChiKey: FVHQEMSSJWJWJA-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 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 IPR008946,Nuclear receptor, ligand-binding,domain-containing 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %
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
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Loa Loa (eye worm) trypsin family protein 0.0233 0.0803 0.0816
Echinococcus multilocularis tissue type plasminogen activator 0.0472 0.2087 1
Brugia malayi Trypsin family protein 0.1911 0.9833 1
Loa Loa (eye worm) hypothetical protein 0.1911 0.9833 1
Onchocerca volvulus 0.0233 0.0803 0.0816
Loa Loa (eye worm) hypothetical protein 0.0233 0.0803 0.0816
Mycobacterium ulcerans hypothetical protein 0.0233 0.0803 0.5
Onchocerca volvulus 0.0233 0.0803 0.0816
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Brugia malayi Trypsin-like protease protein 5 0.0233 0.0803 0.0816
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0427 0.1843 0.1843
Leishmania major hypothetical protein, conserved 0.0472 0.2087 0.5
Brugia malayi Muscle positioning protein 4 0.0113 0.0157 0.016
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Schistosoma mansoni hypothetical protein 0.0472 0.2087 0.2087
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0104 0.0108 0.0108
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1911 0.9833 0.9833
Loa Loa (eye worm) hypothetical protein 0.0472 0.2087 0.2123
Onchocerca volvulus 0.1678 0.8577 0.8722
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0233 0.0803 0.0803
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Loa Loa (eye worm) TK/ROR protein kinase 0.0472 0.2087 0.2123
Loa Loa (eye worm) hypothetical protein 0.1911 0.9833 1
Brugia malayi Protein kinase domain containing protein 0.0472 0.2087 0.2123
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0472 0.2087 0.5
Schistosoma mansoni hypothetical protein 0.0233 0.0803 0.0803
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0233 0.0803 0.0803
Loa Loa (eye worm) hypothetical protein 0.0113 0.0157 0.016
Brugia malayi Trypsin family protein 0.0233 0.0803 0.0816
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Toxoplasma gondii PAN domain-containing protein 0.1177 0.5882 1
Brugia malayi Trypsin family protein 0.0233 0.0803 0.0816
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0233 0.0803 0.0803
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Brugia malayi Kringle domain containing protein 0.0472 0.2087 0.2123
Echinococcus granulosus tissue type plasminogen activator 0.0472 0.2087 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.0803 0.0816
Brugia malayi hypothetical protein 0.0233 0.0803 0.0816
Onchocerca volvulus 0.0472 0.2087 0.2123
Brugia malayi Trypsin family protein 0.0233 0.0803 0.0816
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0233 0.0803 0.0803
Onchocerca volvulus 0.1911 0.9833 1
Toxoplasma gondii PAN domain-containing protein 0.1177 0.5882 1
Onchocerca volvulus 0.0233 0.0803 0.0816
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0249 0.0887 0.0887
Loa Loa (eye worm) hypothetical protein 0.0233 0.0803 0.0816
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0233 0.0803 0.0803
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0233 0.0803 0.0816
Onchocerca volvulus 0.0113 0.0157 0.016
Plasmodium falciparum cysteine repeat modular protein 1 0.0472 0.2087 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0233 0.0803 0.0803
Trypanosoma cruzi hypothetical protein, conserved 0.0472 0.2087 0.5
Onchocerca volvulus 0.0233 0.0803 0.0816
Loa Loa (eye worm) hypothetical protein 0.0233 0.0803 0.0816
Loa Loa (eye worm) hypothetical protein 0.0233 0.0803 0.0816
Onchocerca volvulus 0.0233 0.0803 0.0816
Schistosoma mansoni hypothetical protein 0.0233 0.0803 0.0803

Activities

Activity type Activity value Assay description Source Reference
%max (functional) = 95 % Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay relative to darglitazone ChEMBL. 16973358
%max (functional) = 95 % Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay relative to darglitazone ChEMBL. 16973358
%max (functional) = 100 % Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay relative to GW2331 ChEMBL. 16973358
%max (functional) = 100 % Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay relative to GW2331 ChEMBL. 16973358
EC50 (binding) = 0.013 uM Displacement of radiolabeled GW2331 from human PPAR alpha by SPA binding assay ChEMBL. 16973358
EC50 (binding) = 0.013 uM Displacement of radiolabeled GW2331 from human PPAR alpha by SPA binding assay ChEMBL. 16973358
EC50 (functional) = 0.05 uM Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16973358
EC50 (functional) = 0.05 uM Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16973358
EC50 (functional) = 0.133 uM Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16973358
EC50 (functional) = 0.133 uM Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16973358
Ki (binding) = 0.015 uM Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay ChEMBL. 16973358
Ki (binding) = 0.015 uM Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay ChEMBL. 16973358

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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