Detailed information for compound 1597203

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.891 | Formula: C23H22ClN3O4
  • H donors: 2 H acceptors: 4 LogP: 4.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1oc(c(n1)C)C(=O)N[C@H]1CCCN(C1)c1cccc(c1)C(=O)O
  • InChi: 1S/C23H22ClN3O4/c1-14-20(31-22(25-14)15-7-9-17(24)10-8-15)21(28)26-18-5-3-11-27(13-18)19-6-2-4-16(12-19)23(29)30/h2,4,6-10,12,18H,3,5,11,13H2,1H3,(H,26,28)(H,29,30)/t18-/m0/s1
  • InChiKey: RKSVANZSSOLNAQ-SFHVURJKSA-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 alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor delta 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 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
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 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 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
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
Echinococcus multilocularis hydroxyacylglutathione hydrolase 0.0475 0.2338 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0432 0.2045 0.6078
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative 0.1585 1 1
Mycobacterium tuberculosis Conserved protein 0.0367 0.1591 1
Plasmodium vivax glyoxalase I, putative 0.1585 1 1
Mycobacterium leprae conserved hypothetical protein 0.0367 0.1591 1
Mycobacterium tuberculosis Conserved protein 0.0367 0.1591 1
Schistosoma mansoni hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II) 0.0475 0.2338 1
Onchocerca volvulus Lactoylglutathione lyase homolog 0.1585 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0367 0.1591 1
Toxoplasma gondii hydroxyacylglutathione hydrolase 0.0475 0.2338 0.0888
Plasmodium falciparum glyoxalase I 0.1585 1 1
Mycobacterium tuberculosis Conserved protein TB27.3 0.0367 0.1591 1
Brugia malayi 4-hydroxyphenylpyruvate dioxygenase family protein 0.0367 0.1591 0.1591
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative 0.1585 1 1
Brugia malayi Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site. 0.0475 0.2338 0.2338
Loa Loa (eye worm) hydroxyacylglutathione hydrolase 0.0475 0.2338 0.2338
Mycobacterium tuberculosis Cadmium inducible protein CadI 0.0367 0.1591 1
Loa Loa (eye worm) 4-hydroxyphenylpyruvate dioxygenase 0.0367 0.1591 0.1591
Echinococcus granulosus hydroxyacylglutathione hydrolase 0.0475 0.2338 1
Toxoplasma gondii glyoxalase I, putative 0.1585 1 1
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative 0.0475 0.2338 0.0888
Onchocerca volvulus Hydroxyacylglutathione hydrolase, mitochondrial homolog 0.0421 0.1963 0.0443
Trichomonas vaginalis beta lactamase domain, putative 0.0475 0.2338 1
Loa Loa (eye worm) hypothetical protein 0.1585 1 1
Plasmodium falciparum cytosolic glyoxalase II 0.0475 0.2338 0.0888
Leishmania major glyoxalase I,trypanothione-dependent glyoxalase I 0.1585 1 1
Mycobacterium ulcerans glyoxalase II, GloB 0.0421 0.1963 1
Leishmania major hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative 0.0475 0.2338 0.0268
Trypanosoma brucei hydroxyacylglutathione hydrolase, putative 0.0475 0.2338 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1.5 uM Transactivation of human PPARalpha expressed in CHO-K1 cells ChEMBL. 22133631
EC50 (binding) > 12 uM Transactivation of human PPARgamma expressed in CHO-K1 cells ChEMBL. 22133631
EC50 (binding) > 13 uM Transactivation of human PPARdelta expressed in CHO-K1 cells ChEMBL. 22133631

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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