Detailed information for compound 982227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.507 | Formula: C24H22N2O5S
  • H donors: 2 H acceptors: 5 LogP: 3.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)C(=O)O)NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2
  • InChi: 1S/C24H22N2O5S/c1-16-9-10-22(21(13-16)24(28)29)25-23(27)18-7-4-8-20(14-18)32(30,31)26-12-11-17-5-2-3-6-19(17)15-26/h2-10,13-14H,11-12,15H2,1H3,(H,25,27)(H,28,29)
  • InChiKey: ODBGJCNTAVPIQW-UHFFFAOYSA-N  


Substructure search Similarity search

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 delta Starlite/ChEMBL References
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 delta 441 aa 369 aa 24.7 %
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
Onchocerca volvulus 0.0047 0 0.5
Loa Loa (eye worm) choline/ethanolamine kinase 0.0465 1 1
Echinococcus granulosus choline:ethanolamine kinase 0.0465 1 1
Onchocerca volvulus 0.0047 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0281 0.5595 0.5595
Mycobacterium tuberculosis Carboxylesterase LipT 0.0047 0 0.5
Brugia malayi Carboxylesterase family protein 0.0281 0.5595 0.5595
Plasmodium vivax choline kinase, putative 0.0465 1 0.5
Toxoplasma gondii phosphotransferase enzyme family protein 0.0465 1 0.5
Brugia malayi Carboxylesterase family protein 0.0281 0.5595 0.5595
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0047 0 0.5
Plasmodium falciparum choline kinase 0.0465 1 0.5
Onchocerca volvulus 0.0047 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0281 0.5595 0.5595
Loa Loa (eye worm) acetylcholinesterase 1 0.0281 0.5595 0.5595
Echinococcus multilocularis carboxylesterase 5A 0.0281 0.5595 0.5595
Loa Loa (eye worm) hypothetical protein 0.0281 0.5595 0.5595
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0281 0.5595 0.6065
Echinococcus granulosus carboxylesterase 5A 0.0281 0.5595 0.5595
Echinococcus multilocularis acetylcholinesterase 0.0281 0.5595 0.5595
Loa Loa (eye worm) hypothetical protein 0.0281 0.5595 0.5595
Echinococcus granulosus acetylcholinesterase 0.0281 0.5595 0.5595
Trichomonas vaginalis spcc417.12 protein, putative 0.0047 0 0.5
Echinococcus multilocularis choline:ethanolamine kinase 0.0465 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0047 0 0.5
Onchocerca volvulus 0.0047 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0047 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0281 0.5595 0.5595
Onchocerca volvulus 0.0047 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0047 0 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0432 0.9226 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 51 % Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay relative to GW-501516 ChEMBL. 18722772
EC50 (functional) = 6.7 Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay ChEMBL. 18722772
IC50 (binding) = 5 Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay ChEMBL. 18722772
IC50 (functional) = 5 Agonist activity at PPARalpha ChEMBL. 22564380
IC50 (binding) = 5.3 Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay ChEMBL. 18722772
IC50 (functional) = 5.3 Agonist activity at PPARgamma ChEMBL. 22564380
IC50 (functional) = 7.886 Agonist activity at PPARdelta ChEMBL. 22564380
IC50 (binding) = 7.9 Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay ChEMBL. 18722772

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

2 literature references were collected for this gene.

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