TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 252.281 | Formula: C14H17FO3
H donors: 1 H acceptors: 2 LogP: 4.12 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)COc1ccc(cc1C1CCCCC1)F
InChi: 1S/C14H17FO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17)
InChiKey: QBBFFBYIFRGECW-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	prostaglandin D2 receptor (DP)	Starlite/ChEMBL	References
Homo sapiens	prostaglandin D2 receptor 2	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
Echinococcus multilocularis	rhodopsin orphan GPCR	prostaglandin D2 receptor (DP)	359 aa	312 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.2406	0.2406
Brugia malayi	RNA binding protein	0.0061	0.2406	0.2406
Brugia malayi	TAR-binding protein	0.0061	0.2406	0.2406
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2406	0.7749
Loa Loa (eye worm)	ICD-1 protein	0.0069	0.3105	0.3105
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.2406	0.2406
Entamoeba histolytica	hypothetical protein	0.0069	0.3105	1
Toxoplasma gondii	NAC domain-containing protein	0.0069	0.3105	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.1423	0.1423
Entamoeba histolytica	transcription factor BTF3, putative	0.0069	0.3105	1
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.3105	0.5
Plasmodium falciparum	basic transcription factor 3b, putative	0.0069	0.3105	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2406	0.7749
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.3105	0.5
Trypanosoma cruzi	transcription factor btf3, putative	0.0069	0.3105	0.5
Brugia malayi	beta-NAC-like protein	0.0069	0.3105	0.3105
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2406	0.7749
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2406	0.7749
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0171	0.0552
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1423	0.1423
Leishmania major	basic transcription factor 3a, putative	0.0069	0.3105	0.5
Echinococcus granulosus	transcription factor btf3	0.0069	0.3105	1
Echinococcus multilocularis	transcription factor btf3	0.0069	0.3105	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1423	0.1423
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.2406	0.2406
Loa Loa (eye worm)	RNA binding protein	0.0061	0.2406	0.2406
Echinococcus granulosus	tar DNA binding protein	0.0061	0.2406	0.7617
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2406	0.7749
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.2406	0.7617
Trypanosoma cruzi	transcription factor btf3, putative	0.0069	0.3105	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1423	0.1423
Plasmodium vivax	basic transcription factor 3b, putative	0.0069	0.3105	0.5
Brugia malayi	hypothetical protein	0.0036	0.0171	0.0171
Onchocerca volvulus		0.0146	1	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.0171	0.0552
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.3105	0.5
Schistosoma mansoni	transcription factor btf3	0.0069	0.3105	1
Trypanosoma brucei	transcription factor BTF3, putative	0.0069	0.3105	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.446 uM	Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells	ChEMBL.	17531480
Ki (binding)	= 0.446 uM	Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells	ChEMBL.	17531480
Ki (binding)	> 10 uM	Binding affinity at prostanoid DP receptor	ChEMBL.	17531480
Ki (binding)	> 10 uM	Binding affinity at prostanoid DP receptor	ChEMBL.	17531480

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: CHEMBL246312

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 457590