Detailed information for compound 345447

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.886 | Formula: C25H20ClF3N2O3
  • H donors: 1 H acceptors: 3 LogP: 7.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(n1)n(c1ccc(cc1)C(C)(C)C)c(c2Oc1cccc(c1)C(F)(F)F)C(=O)O
  • InChi: 1S/C25H20ClF3N2O3/c1-24(2,3)14-7-9-16(10-8-14)31-20(23(32)33)21(18-11-12-19(26)30-22(18)31)34-17-6-4-5-15(13-17)25(27,28)29/h4-13H,1-3H3,(H,32,33)
  • InChiKey: YDEBBSQYSCPOHO-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 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 japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing 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
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
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0042 0.0508 0.0725
Echinococcus granulosus beta hexosaminidase subunit beta 0.0175 0.3801 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0478 0.1257
Echinococcus multilocularis cyclin dependent kinase 0.0042 0.0508 0.1337
Trichomonas vaginalis beta-hexosaminidase, putative 0.011 0.2177 1
Brugia malayi Telomerase reverse transcriptase 0.0222 0.4945 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0083 0.1529 1
Schistosoma mansoni beta-hexosaminidase B 0.0175 0.3801 0.3801
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0042 0.0508 0.1337
Plasmodium falciparum protein kinase 5 0.0042 0.0508 0.0725
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.0508 0.0508
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.0508 0.0508
Trichomonas vaginalis beta-hexosaminidase B, putative 0.011 0.2177 1
Chlamydia trachomatis DNA polymerase I 0.0054 0.0817 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0083 0.1529 1
Mycobacterium ulcerans DNA polymerase I 0.0054 0.0817 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0083 0.1529 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0054 0.0817 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0175 0.3801 1
Echinococcus multilocularis beta hexosaminidase subunit alpha 0.011 0.2177 0.5727
Loa Loa (eye worm) hypothetical protein 0.0042 0.0497 0.1307
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0305 0.7001 1
Leishmania major telomerase reverse transcriptase, putative 0.0083 0.1529 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0042 0.0508 0.1337
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0175 0.3801 0.7687
Trypanosoma cruzi cdc2-related kinase 3 0.0042 0.0508 0.0725
Trichomonas vaginalis beta-hexosaminidase, putative 0.011 0.2177 1
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0175 0.3801 1
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0041 0.0478 0.0966
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0041 0.0478 0.0966
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0175 0.3801 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0042 0.0508 0.1337
Echinococcus granulosus cyclin dependent kinase 1 0.0042 0.0508 0.1337
Trypanosoma cruzi cdc2-related kinase 1 0.0042 0.0508 0.0725
Loa Loa (eye worm) hypothetical protein 0.0041 0.0478 0.1257
Trypanosoma brucei cdc2-related kinase 3 0.0042 0.0508 0.0725
Brugia malayi Protein kinase domain containing protein 0.0042 0.0508 0.1027
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0508 0.0178
Brugia malayi cell division control protein 2 homolog 0.0042 0.0508 0.1027
Trypanosoma brucei telomerase reverse transcriptase 0.0083 0.1529 1
Echinococcus granulosus beta hexosaminidase subunit alpha 0.011 0.2177 0.5727
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0054 0.0817 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0042 0.0508 0.1337
Echinococcus granulosus cyclin dependent kinase 0.0042 0.0508 0.1337
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0083 0.1529 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0042 0.0508 0.1337
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0508 0.0178
Treponema pallidum DNA polymerase I (polA) 0.0054 0.0817 0.5
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0054 0.0817 0.5
Echinococcus granulosus cyclin dependent kinase 5 0.0042 0.0508 0.1337
Giardia lamblia Telomerase catalytic subunit 0.0083 0.1529 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0042 0.0508 0.1337
Trypanosoma cruzi cdc2-related kinase 1 0.0042 0.0508 0.0725
Plasmodium vivax protein kinase Crk2 0.0042 0.0508 0.0725
Trypanosoma brucei cdc2-related kinase 1 0.0042 0.0508 0.0725
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0175 0.3801 1
Trypanosoma cruzi cdc2-related kinase 3 0.0042 0.0508 0.0725
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0042 0.0508 0.1337
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0083 0.1529 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.011 0.2177 1
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0508 0.0178
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0042 0.0508 0.0725
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0175 0.3801 1
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0175 0.3801 1
Onchocerca volvulus Hexosaminidase D homolog 0.0041 0.0478 0.0682
Schistosoma mansoni beta-hexosaminidase B 0.0175 0.3801 0.3801

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 23 % Percentage maximal activation against human PPAR gamma at 3 uM; partial agonist ChEMBL. 16153845
Activity (functional) = 23 % Percentage maximal activation against human PPAR gamma at 3 uM; partial agonist ChEMBL. 16153845
EC50 (functional) = 0.176 uM Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay ChEMBL. 16153845
EC50 (functional) = 0.176 uM Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay ChEMBL. 16153845
IC50 (binding) = 0.021 uM Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay ChEMBL. 16153845
IC50 (binding) = 0.021 uM Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay ChEMBL. 16153845
IC50 (binding) > 15 uM Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay ChEMBL. 16153845
IC50 (binding) > 15 uM Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay ChEMBL. 16153845

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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