TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.468 | Formula: C26H24F3NO4
H donors: 2 H acceptors: 3 LogP: 5.96 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)C(F)(F)F)c1ccc(cc1C)C(=O)O
InChi: 1S/C26H24F3NO4/c1-3-12-34-23-11-7-18(22-10-6-19(25(32)33)13-16(22)2)14-20(23)15-30-24(31)17-4-8-21(9-5-17)26(27,28)29/h4-11,13-14H,3,12,15H2,1-2H3,(H,30,31)(H,32,33)
InChiKey: PGVYYBSQFLRZBS-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.3585	0.7015
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.3585	0.3585
Loa Loa (eye worm)	RNA binding protein	0.0067	0.3585	0.7015
Entamoeba histolytica	hypothetical protein	0.0038	0.0233	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.008	0.5111	1
Schistosoma mansoni	P2X receptor subunit	0.0122	1	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0233	0.0233
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.008	0.5111	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1932	0.378
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.3585	0.3585
Entamoeba histolytica	hypothetical protein	0.0038	0.0233	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.3585	0.3585
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.008	0.5111	0.4995
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1932	0.378
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.008	0.5111	0.5111
Echinococcus granulosus	tar DNA binding protein	0.0067	0.3585	0.3433
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0233	0.0233
Entamoeba histolytica	hypothetical protein	0.0038	0.0233	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.3585	0.3433
Entamoeba histolytica	hypothetical protein	0.0038	0.0233	0.5
Schistosoma mansoni	P2X receptor subunit	0.0122	1	1
Echinococcus granulosus	p2X purinoceptor 4	0.0122	1	1
Brugia malayi	hypothetical protein	0.0038	0.0233	0.0455
Echinococcus multilocularis	p2X purinoceptor 4	0.0122	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.3585	0.7015
Echinococcus multilocularis	p2X purinoceptor 4	0.0122	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.3585	0.3585
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.008	0.5111	0.4995
Brugia malayi	TAR-binding protein	0.0067	0.3585	0.7015
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.3585	0.7015
Brugia malayi	RNA binding protein	0.0067	0.3585	0.7015
Schistosoma mansoni	P2X receptor subunit	0.0122	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.008	0.5111	0.5111
Echinococcus granulosus	p2X purinoceptor 4	0.0122	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1932	0.378
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.008	0.5111	0.5111
Schistosoma mansoni	P2X receptor subunit	0.0122	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.008	0.5111	0.4995
Echinococcus multilocularis	p2X purinoceptor 4	0.0122	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.3585	0.3585
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1932	0.378
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.008	0.5111	0.4995

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.029 uM	Antagonist activity at human PPARdelta assessed as effect on TIPP-703-induced activity	ChEMBL.	23891183
Inhibition (binding)	= 49.5 %	Antagonist activity at human PPARalpha assessed as effect on TIPP-703-induced activity at 10 uM	ChEMBL.	23891183

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

ChEMBL: CHEMBL2413324

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1771657