Detailed information for compound 997821

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.909 | Formula: C23H17ClN2O5S
  • H donors: 2 H acceptors: 5 LogP: 5.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)C(=O)O)NC(=O)c1cccc(c1)S(=O)(=O)n1ccc2c1c(Cl)ccc2
  • InChi: 1S/C23H17ClN2O5S/c1-14-8-9-20(18(12-14)23(28)29)25-22(27)16-5-2-6-17(13-16)32(30,31)26-11-10-15-4-3-7-19(24)21(15)26/h2-13H,1H3,(H,25,27)(H,28,29)
  • InChiKey: XRYHLHMCGUJLKK-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 gamma Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor delta 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
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 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0053 0.0036 0.0071
Onchocerca volvulus 0.0053 0.0036 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0053 0.0036 0.0168
Brugia malayi ecdysteroid receptor 0.0053 0.0036 0.0168
Brugia malayi hypothetical protein 0.0328 0.2157 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0945 0.6906 0.6895
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0381 0.0346
Loa Loa (eye worm) hypothetical protein 0.0053 0.0036 0.0071
Trichomonas vaginalis glutaminase, putative 0.0266 0.1678 0.5
Schistosoma mansoni lipoxygenase 0.0115 0.0511 0.0477
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0053 0.0036 0.0168
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0053 0.0036 0.0071
Brugia malayi nuclear hormone receptor 0.0053 0.0036 0.0168
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0053 0.0036 0.0168
Onchocerca volvulus Protein ultraspiracle homolog 0.0053 0.0036 0.5
Mycobacterium ulcerans glutaminase 0.0266 0.1678 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0036 0.0071
Onchocerca volvulus Bile acid receptor homolog 0.0053 0.0036 0.5
Echinococcus granulosus leukotriene A 4 hydrolase 0.0714 0.5131 0.5113
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0053 0.0036 0.0071
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0115 0.0511 0.0477
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0381 0.0346
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.0381 0.1765
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0115 0.0511 0.0477
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0053 0.0036 0.0071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0053 0.0036 0.0168
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0053 0.0036 0.0168
Brugia malayi glutaminase DH11.1 0.0266 0.1678 0.7782
Loa Loa (eye worm) hypothetical protein 0.0053 0.0036 0.0071
Schistosoma mansoni microtubule-associated protein tau 0.1346 1 1
Loa Loa (eye worm) glutaminase 2 0.0266 0.1678 0.3271
Brugia malayi nuclear receptor NHR-88 0.0053 0.0036 0.0168
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0714 0.5131 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0053 0.0036 0.0168
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0053 0.0036 0.0168
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0381 0.0346
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0053 0.0036 0.0168
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0381 0.0346
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0714 0.5131 0.5113
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0381 0.0346
Loa Loa (eye worm) glutaminase 0.0266 0.1678 0.3271
Schistosoma mansoni lipoxygenase 0.008 0.0245 0.0209
Echinococcus multilocularis microtubule associated protein 2 0.1346 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0053 0.0036 0.0168
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0381 0.0346
Brugia malayi steroid hormone receptor 0.0053 0.0036 0.0168
Loa Loa (eye worm) hypothetical protein 0.0053 0.0036 0.0071
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0053 0.0036 0.0168
Loa Loa (eye worm) hypothetical protein 0.0053 0.0036 0.0071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0053 0.0036 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0053 0.0036 0.0168
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0053 0.0036 0.0071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0053 0.0036 0.0071
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0381 0.0346
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0053 0.0036 0.0168
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0053 0.0036 0.0071
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0442 0.3031 0.3005
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0053 0.0036 0.0071
Brugia malayi photoreceptor-specific nuclear receptor 0.0053 0.0036 0.0168
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0053 0.0036 0.0168
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0714 0.5131 0.5113
Schistosoma mansoni glutaminase 0.0266 0.1678 0.1648
Loa Loa (eye worm) steroid hormone receptor 0.0053 0.0036 0.0071
Brugia malayi Nuclear hormone receptor-like 1 0.0053 0.0036 0.0168
Loa Loa (eye worm) hypothetical protein 0.0053 0.0036 0.0071
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.0381 0.0742
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0053 0.0036 0.0168
Loa Loa (eye worm) hypothetical protein 0.0053 0.0036 0.0071

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 45 % Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay relative to GW-501516 ChEMBL. 18722772
EC50 (functional) = 6.8 Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay ChEMBL. 18722772
IC50 (binding) = 5.5 Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay ChEMBL. 18722772
IC50 (functional) = 5.5 Agonist activity at PPARalpha ChEMBL. 22564380
IC50 (binding) = 6.1 Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay ChEMBL. 18722772
IC50 (functional) = 6.1 Agonist activity at PPARgamma ChEMBL. 22564380
IC50 (functional) = 7.796 Agonist activity at PPARdelta ChEMBL. 22564380
IC50 (binding) = 7.8 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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