TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.315 | Formula: C19H15F3O5
H donors: 1 H acceptors: 2 LogP: 3.35 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C[C@@H]1COc2c1cc1OC[C@@H](Oc1c2)c1cccc(c1)C(F)(F)F
InChi: 1S/C19H15F3O5/c20-19(21,22)12-3-1-2-10(4-12)17-9-26-15-6-13-11(5-18(23)24)8-25-14(13)7-16(15)27-17/h1-4,6-7,11,17H,5,8-9H2,(H,23,24)/t11-,17-/m1/s1
InChiKey: HOQSHGDIZLASFK-PIGZYNQJSA-N

Network

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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

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Clustering layers

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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	free fatty acid receptor 1	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	PAN domain containing protein	0.0504	0.0417	0.5809
Brugia malayi	Pepsin A precursor	0.0671	0.0613	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0504	0.0417	0.5809
Onchocerca volvulus		0.0504	0.0417	0.5809
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Onchocerca volvulus		0.0504	0.0417	0.5809
Plasmodium falciparum	plasmepsin III	0.0671	0.0613	0.5
Schistosoma mansoni	hypothetical protein	0.0272	0.0146	0.0146
Plasmodium falciparum	plasmepsin VII	0.0671	0.0613	0.5
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0671	0.0613	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0671	0.0613	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0272	0.0146	0.0146
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0671	0.0613	1
Plasmodium falciparum	plasmepsin VI	0.0671	0.0613	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0671	0.0613	0.0613
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0272	0.0146	0.0146
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0272	0.0146	0.0146
Onchocerca volvulus		0.0365	0.0255	0.2343
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0671	0.0613	1
Brugia malayi	PAN domain containing protein	0.0504	0.0417	0.5809
Brugia malayi	PAN domain containing protein	0.0504	0.0417	0.5809
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0272	0.0146	0.0146
Plasmodium vivax	aspartyl proteinase, putative	0.0671	0.0613	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0671	0.0613	0.0613
Brugia malayi	PAN domain containing protein	0.0504	0.0417	0.5809
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0671	0.0613	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0365	0.0255	0.2343
Plasmodium falciparum	plasmepsin I	0.0671	0.0613	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Loa Loa (eye worm)	PAN domain-containing protein	0.0504	0.0417	0.5809
Plasmodium vivax	aspartyl protease, putative	0.0671	0.0613	0.5
Onchocerca volvulus		0.0504	0.0417	0.5809
Brugia malayi	PAN domain containing protein	0.0504	0.0417	0.5809
Onchocerca volvulus		0.0504	0.0417	0.5809
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0671	0.0613	0.0613
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Brugia malayi	PAN domain containing protein	0.0504	0.0417	0.5809
Loa Loa (eye worm)	hypothetical protein	0.0671	0.0613	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Plasmodium falciparum	plasmepsin VIII, putative	0.0671	0.0613	0.5
Loa Loa (eye worm)	hypothetical protein	0.0504	0.0417	0.5809
Schistosoma mansoni	hypothetical protein	0.0272	0.0146	0.0146
Onchocerca volvulus		0.0504	0.0417	0.5809
Loa Loa (eye worm)	PAN domain-containing protein	0.0504	0.0417	0.5809
Toxoplasma gondii	PAN domain-containing protein	0.7605	0.8735	1
Onchocerca volvulus		0.0504	0.0417	0.5809
Plasmodium falciparum	plasmepsin X	0.0671	0.0613	0.5
Brugia malayi	PAN domain containing protein	0.0504	0.0417	0.5809
Toxoplasma gondii	PAN domain-containing protein	0.7605	0.8735	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0671	0.0613	0.0613
Brugia malayi	hypothetical protein	0.0671	0.0613	1
Loa Loa (eye worm)	hypothetical protein	0.0504	0.0417	0.5809
Plasmodium falciparum	plasmepsin V	0.0671	0.0613	0.5
Loa Loa (eye worm)	hypothetical protein	0.0504	0.0417	0.5809
Onchocerca volvulus		0.0504	0.0417	0.5809
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0671	0.0613	0.0613
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0504	0.0417	0.5809
Brugia malayi	PAN domain containing protein	0.0504	0.0417	0.5809
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0272	0.0146	0.0146
Onchocerca volvulus		0.0671	0.0613	1
Plasmodium vivax	plasmepsin V, putative	0.0671	0.0613	0.5
Onchocerca volvulus		0.0504	0.0417	0.5809
Onchocerca volvulus		0.0671	0.0613	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0671	0.0613	0.0613
Toxoplasma gondii	aspartyl protease ASP1	0.0671	0.0613	0.0235
Brugia malayi	aspartic protease BmAsp-2, identical	0.0671	0.0613	1
Onchocerca volvulus		0.0504	0.0417	0.5809
Toxoplasma gondii	aspartyl protease	0.0671	0.0613	0.0235
Plasmodium falciparum	plasmepsin IV	0.0671	0.0613	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0504	0.0417	0.5809
Plasmodium vivax	aspartyl proteinase, putative	0.0671	0.0613	0.5
Toxoplasma gondii	aspartyl protease ASP3	0.0671	0.0613	0.0235
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0671	0.0613	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0365	0.0255	0.0255
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Brugia malayi	aspartic protease BmAsp-1, identical	0.0671	0.0613	1
Onchocerca volvulus		0.0504	0.0417	0.5809
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Plasmodium falciparum	plasmepsin II	0.0671	0.0613	0.5
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0671	0.0613	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0272	0.0146	0.0146
Schistosoma mansoni	cathepsin D (A01 family)	0.0671	0.0613	0.0613
Brugia malayi	PAN domain containing protein	0.0504	0.0417	0.5809
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0671	0.0613	1
Loa Loa (eye worm)	hypothetical protein	0.0504	0.0417	0.5809
Plasmodium falciparum	plasmepsin IX	0.0671	0.0613	0.5
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0671	0.0613	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0365	0.0255	0.2343
Loa Loa (eye worm)	hypothetical protein	0.0671	0.0613	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0365	0.0255	0.0255
Brugia malayi	hypothetical protein	0.0671	0.0613	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0671	0.0613	0.0613
Schistosoma mansoni	cercarial elastase (S01 family)	0.0272	0.0146	0.0146
Loa Loa (eye worm)	PAN domain-containing protein	0.0504	0.0417	0.5809
Brugia malayi	PAN domain containing protein	0.0504	0.0417	0.5809
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0671	0.0613	0.0613
Mycobacterium ulcerans	hypothetical protein	0.0272	0.0146	0.5
Loa Loa (eye worm)	hypothetical protein	0.0504	0.0417	0.5809
Plasmodium vivax	aspartyl protease, putative	0.0671	0.0613	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0671	0.0613	0.0613
Onchocerca volvulus		0.0504	0.0417	0.5809
Brugia malayi	Trypsin family protein	0.0365	0.0255	0.2343
Loa Loa (eye worm)	hypothetical protein	0.0504	0.0417	0.5809
Plasmodium vivax	aspartyl protease, putative	0.0671	0.0613	0.5
Plasmodium vivax	plasmepsin IV, putative	0.0671	0.0613	0.5
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0671	0.0613	0.0235
Loa Loa (eye worm)	aspartyl protease 6	0.0671	0.0613	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 30.4 nM	Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay	ChEMBL.	23582779
Emax (binding)	= 55.6 %	Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay relative to TAK-875	ChEMBL.	23582779

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: CHEMBL2381290

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 1767171