Detailed information for compound 205354

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.241 | Formula: C20H14Cl2LiNO4S
  • H donors: 1 H acceptors: 3 LogP: 6.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(cc1C(=O)[O-])OCCc1cscc1.[Li+]
  • InChi: 1S/C20H15Cl2NO4S.Li/c21-13-1-3-15(17(22)9-13)19(24)23-18-4-2-14(10-16(18)20(25)26)27-7-5-12-6-8-28-11-12;/h1-4,6,8-11H,5,7H2,(H,23,24)(H,25,26);/q;+1/p-1
  • InChiKey: GNCFTXXWFFGTRC-UHFFFAOYSA-M  

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 alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor gamma 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
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Brugia malayi Animal haem peroxidase family protein 0.0197 0.3675 1
Brugia malayi Animal haem peroxidase family protein 0.0197 0.3675 1
Loa Loa (eye worm) animal heme peroxidase 0.0197 0.3675 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0197 0.3675 1
Brugia malayi Animal haem peroxidase family protein 0.0197 0.3675 1
Schistosoma mansoni peroxidasin 0.0197 0.3675 0.3675
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Loa Loa (eye worm) animal heme peroxidase 0.0197 0.3675 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Onchocerca volvulus 0.0197 0.3675 1
Onchocerca volvulus 0.0197 0.3675 1
Brugia malayi Animal haem peroxidase family protein 0.0197 0.3675 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Echinococcus granulosus peroxidasin 0.0197 0.3675 1
Onchocerca volvulus Peroxidase homolog 0.0197 0.3675 1
Onchocerca volvulus Dual oxidase homolog 0.0197 0.3675 1
Brugia malayi Peroxidasin 0.0197 0.3675 1
Brugia malayi Animal haem peroxidase family protein 0.0197 0.3675 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Schistosoma mansoni peroxidasin 0.0197 0.3675 0.3675
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Echinococcus multilocularis peroxidasin 0.0197 0.3675 1
Giardia lamblia High cysteine protein 0.0064 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Onchocerca volvulus Chorion peroxidase homolog 0.0197 0.3675 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Brugia malayi Blistered cuticle protein 3 0.0197 0.3675 1
Onchocerca volvulus Peroxidasin homolog 0.0197 0.3675 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Onchocerca volvulus Peroxidase homolog 0.0197 0.3675 1
Toxoplasma gondii EGF family domain-containing protein 0.0064 0 0.5
Brugia malayi hypothetical protein 0.0197 0.3675 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3675 1
Loa Loa (eye worm) animal heme peroxidase 0.0197 0.3675 1
Onchocerca volvulus 0.0197 0.3675 1
Onchocerca volvulus Peroxidasin homolog 0.0197 0.3675 1
Loa Loa (eye worm) animal heme peroxidase 0.0197 0.3675 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.8 uM Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma ChEMBL. 12443777
EC50 (functional) = 0.8 uM Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma ChEMBL. 12443777
EC50 (functional) = 3.8 uM Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha ChEMBL. 12443777
EC50 (functional) = 3.8 uM Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha ChEMBL. 12443777
Ki (binding) = 0.6 uM Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues ChEMBL. 12443777
Ki (binding) = 0.6 uM Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues ChEMBL. 12443777
Ki (binding) = 20 uM Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues ChEMBL. 12443777
Ki (binding) = 20 uM Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues ChEMBL. 12443777

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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