TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 331.365 | Formula: C21H17NO3
H donors: 1 H acceptors: 3 LogP: 4.31 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC#CC(c1ccc(cc1)Oc1nccc2c1cccc2)CC(=O)O
InChi: 1S/C21H17NO3/c1-2-5-17(14-20(23)24)15-8-10-18(11-9-15)25-21-19-7-4-3-6-16(19)12-13-22-21/h3-4,6-13,17H,14H2,1H3,(H,23,24)
InChiKey: HKFFRSRBKJXQHI-UHFFFAOYSA-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
Mus musculus	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
Loa Loa (eye worm)	hypothetical protein	0.007	0.0859	0.0859
Trichomonas vaginalis	tubulin gamma chain, putative	0.0103	0.1806	1
Schistosoma mansoni	tubulin subunit alpha	0.007	0.0859	0.0527
Giardia lamblia	Alpha-tubulin	0.007	0.0859	0.3493
Loa Loa (eye worm)	tubulin gamma chain	0.0053	0.0351	0.0351
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Giardia lamblia	Beta tubulin	0.0103	0.1806	1
Plasmodium falciparum	tubulin beta chain	0.0103	0.1806	0.529
Echinococcus multilocularis	tubulin alpha 1C chain	0.007	0.0859	0.0527
Schistosoma mansoni	tubulin subunit beta	0.0103	0.1806	0.1508
Brugia malayi	tubulin alpha-2 chain	0.007	0.0859	0.0527
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0103	0.1806	1
Brugia malayi	Tubulin alpha chain	0.007	0.0859	0.0527
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0148	0.3102	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0047	0.02	0.1107
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Schistosoma mansoni	tubulin subunit beta	0.0103	0.1806	0.1508
Brugia malayi	beta-tubulin, identical	0.0103	0.1806	0.1508
Echinococcus multilocularis	beta tubulin	0.0103	0.1806	0.1508
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Plasmodium falciparum	alpha tubulin 2	0.007	0.0859	0.1848
Echinococcus multilocularis	tubulin alpha chain	0.007	0.0859	0.0527
Entamoeba histolytica	tubulin family protein	0.0103	0.1806	1
Brugia malayi	Tubulin alpha-2 chain	0.007	0.0859	0.0527
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Echinococcus granulosus	Tubulin beta 2C chain	0.0103	0.1806	0.1508
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Trichomonas vaginalis	tubulin epsilon chain, putative	0.007	0.0859	0.4758
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Trypanosoma cruzi	alpha tubulin, putative	0.007	0.0859	0.1848
Echinococcus multilocularis	Tubulin beta 2C chain	0.0103	0.1806	0.1508
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Echinococcus granulosus	tubulin alpha chain	0.007	0.0859	0.0527
Echinococcus granulosus	tubulin subunit TubB	0.007	0.0859	0.0527
Echinococcus multilocularis	beta tubulin	0.0103	0.1806	0.1508
Loa Loa (eye worm)	tubulin beta-4 chain	0.0103	0.1806	0.1806
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Loa Loa (eye worm)	BEN-1 protein	0.0103	0.1806	0.1806
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Loa Loa (eye worm)	alpha-tubulin	0.007	0.0859	0.0859
Schistosoma mansoni	alpha tubulin	0.007	0.0859	0.0527
Echinococcus multilocularis	peroxisome assembly protein 26	0.007	0.0859	0.0527
Echinococcus granulosus	tubulin alpha chain	0.007	0.0859	0.0527
Trichomonas vaginalis	tubulin beta chain, putative	0.007	0.0859	0.4758
Echinococcus multilocularis	tubulin alpha chain	0.007	0.0859	0.0527
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0148	0.3102	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0103	0.1806	0.1508
Echinococcus granulosus	tubulin alpha 1C chain	0.007	0.0859	0.0527
Echinococcus multilocularis	Tubulin alpha 1 chain	0.007	0.0859	0.0527
Toxoplasma gondii	beta tubulin	0.0103	0.1806	0.529
Echinococcus granulosus	tubulin subunit beta	0.0103	0.1806	0.1508
Echinococcus granulosus	peroxisome assembly protein 26	0.007	0.0859	0.0527
Schistosoma mansoni	tubulin subunit beta	0.0103	0.1806	0.1508
Echinococcus multilocularis	Tubulin alpha 1 chain	0.007	0.0859	0.0527
Loa Loa (eye worm)	BEN-1 protein	0.0103	0.1806	0.1806
Trichomonas vaginalis	tubulin, putative	0.0103	0.1806	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.007	0.0859	0.0527
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Loa Loa (eye worm)	tubulin alpha 2	0.0047	0.02	0.02
Plasmodium falciparum	alpha tubulin 1	0.007	0.0859	0.1848
Echinococcus granulosus	tubulin alpha 3 chain	0.007	0.0859	0.0527
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Echinococcus multilocularis	hypothetical protein	0.007	0.0859	0.0527
Toxoplasma gondii	beta-1 tubulin, putative	0.0103	0.1806	0.529
Trichomonas vaginalis	tubulin beta chain, putative	0.007	0.0859	0.4758
Echinococcus granulosus	tubulin beta 1 chain	0.0103	0.1806	0.1508
Brugia malayi	Tubulin beta-1 chain	0.0103	0.1806	0.1508
Schistosoma mansoni	tubulin subunit beta	0.0103	0.1806	0.1508
Trypanosoma brucei	alpha tubulin	0.007	0.0859	0.1848
Trichomonas vaginalis	tubulin beta chain, putative	0.007	0.0859	0.4758
Trypanosoma brucei	beta tubulin	0.0103	0.1806	0.529
Echinococcus granulosus	tubulin alpha chain	0.007	0.0859	0.0527
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0148	0.3102	1
Brugia malayi	Tubulin alpha-2 chain	0.007	0.0859	0.0527
Echinococcus multilocularis	tubulin alpha chain	0.007	0.0859	0.0527
Echinococcus multilocularis	tubulin alpha chain	0.007	0.0859	0.0527
Brugia malayi	alpha-tubulin	0.007	0.0859	0.0527
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0148	0.3102	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.02	0.02
Schistosoma mansoni	tubulin subunit beta	0.0103	0.1806	0.1508
Echinococcus granulosus	tubulin alpha 1C chain	0.007	0.0859	0.0527
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Toxoplasma gondii	beta-tubulin, putative	0.0103	0.1806	0.529
Echinococcus multilocularis	tubulin subunit TubB	0.007	0.0859	0.0527
Trypanosoma brucei	beta tubulin	0.0103	0.1806	0.529
Loa Loa (eye worm)	tubulin alpha-2 chain	0.007	0.0859	0.0859
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Loa Loa (eye worm)	tubulin alpha chain	0.007	0.0859	0.0859
Giardia lamblia	Beta tubulin	0.0103	0.1806	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0103	0.1806	0.1508
Plasmodium vivax	tubulin alpha chain, putative	0.007	0.0859	0.1848
Entamoeba histolytica	tubulin alpha chain, putative	0.007	0.0859	0.3493
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Echinococcus multilocularis	tubulin alpha 1C chain	0.007	0.0859	0.0527
Echinococcus granulosus	Tubulin beta 2C chain	0.0103	0.1806	0.1508
Echinococcus multilocularis	tubulin alpha 3 chain	0.007	0.0859	0.0527
Plasmodium vivax	tubulin alpha chain, putative	0.007	0.0859	0.1848
Loa Loa (eye worm)	alpha-tubulin	0.007	0.0859	0.0859
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0103	0.1806	0.1508
Echinococcus granulosus	Tubulin beta 2C chain	0.0103	0.1806	0.1508
Echinococcus granulosus	Tubulin alpha 1 chain	0.007	0.0859	0.0527
Echinococcus multilocularis	Tubulin beta 2C chain	0.0103	0.1806	0.1508
Echinococcus granulosus	tubulin alpha chain	0.007	0.0859	0.0527
Schistosoma mansoni	tubulin subunit beta	0.0103	0.1806	0.1508
Trichomonas vaginalis	tubulin beta chain, putative	0.0103	0.1806	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0053	0.0351	0.1944
Trypanosoma brucei	alpha tubulin	0.007	0.0859	0.1848
Loa Loa (eye worm)	tubulin alpha chain	0.007	0.0859	0.0859
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Trypanosoma brucei	beta tubulin	0.0103	0.1806	0.529
Echinococcus granulosus	tubulin alpha chain	0.007	0.0859	0.0527
Trypanosoma cruzi	beta tubulin, putative	0.0103	0.1806	0.529
Echinococcus granulosus	beta tubulin	0.0103	0.1806	0.1508
Schistosoma mansoni	alpha tubulin	0.007	0.0859	0.0527
Loa Loa (eye worm)	beta-tubulin	0.0103	0.1806	0.1806
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0047	0.02	0.02
Entamoeba histolytica	tubulin family protein	0.0103	0.1806	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0103	0.1806	0.1508
Schistosoma mansoni	alpha tubulin	0.007	0.0859	0.0527
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Echinococcus multilocularis	Tubulin beta 2C chain	0.0103	0.1806	0.1508
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0148	0.3102	1
Echinococcus granulosus	tubulin alpha 3 chain	0.007	0.0859	0.0527
Entamoeba histolytica	tubulin alpha-1 chain	0.007	0.0859	0.3493
Giardia lamblia	Beta tubulin	0.0103	0.1806	1
Loa Loa (eye worm)	tubulin beta chain	0.0103	0.1806	0.1806
Trichomonas vaginalis	tubulin beta chain, putative	0.007	0.0859	0.4758
Trypanosoma brucei	beta tubulin	0.0103	0.1806	0.529
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0103	0.1806	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0053	0.0351	0.1944
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Toxoplasma gondii	alpha tubulin TUBA1	0.007	0.0859	0.1848
Echinococcus granulosus	Tubulin beta 2C chain	0.0103	0.1806	0.1508
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.007	0.0859	0.4758
Echinococcus granulosus	beta tubulin	0.0103	0.1806	0.1508
Plasmodium vivax	tubulin beta chain, putative	0.0103	0.1806	0.529
Trypanosoma brucei	alpha tubulin	0.007	0.0859	0.1848
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Echinococcus granulosus	Tubulin alpha 1 chain	0.007	0.0859	0.0527
Echinococcus granulosus	alpha tubulin	0.007	0.0859	0.0527
Trichomonas vaginalis	tubulin alpha chain, putative	0.0103	0.1806	1
Brugia malayi	tubulin alpha chain - mouse	0.007	0.0859	0.0527
Loa Loa (eye worm)	tubulin beta-1 chain	0.0103	0.1806	0.1806
Echinococcus multilocularis	tubulin subunit beta	0.0103	0.1806	0.1508
Echinococcus multilocularis	tubulin alpha chain	0.007	0.0859	0.0527
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Leishmania major	beta tubulin	0.0103	0.1806	0.529
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Loa Loa (eye worm)	tubulin alpha 2	0.0047	0.02	0.02
Echinococcus multilocularis	tubulin alpha 3 chain	0.007	0.0859	0.0527
Echinococcus granulosus	Tubulin beta 2C chain	0.0103	0.1806	0.1508
Loa Loa (eye worm)	tubulin beta-2A chain	0.0103	0.1806	0.1806
Trichomonas vaginalis	tubulin gamma chain, putative	0.0053	0.0351	0.1944
Toxoplasma gondii	alpha-tubulin I, putative	0.007	0.0859	0.1848
Trichomonas vaginalis	tubulin beta chain, putative	0.007	0.0859	0.4758
Echinococcus multilocularis	tubulin beta 1 chain	0.0103	0.1806	0.1508
Giardia lamblia	Alpha-tubulin	0.007	0.0859	0.3493
Leishmania major	alpha tubulin	0.007	0.0859	0.1848
Trichomonas vaginalis	tubulin epsilon chain, putative	0.007	0.0859	0.4758
Echinococcus multilocularis	Tubulin alpha 1 chain	0.007	0.0859	0.0527
Trypanosoma brucei	alpha tubulin	0.007	0.0859	0.1848
Trichomonas vaginalis	tubulin beta chain, putative	0.007	0.0859	0.4758
Schistosoma mansoni	tubulin subunit alpha	0.007	0.0859	0.0527
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0148	0.3102	1
Schistosoma mansoni	tubulin subunit alpha	0.007	0.0859	0.0527

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 149 nM	Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay	ChEMBL.	21514824
EC50 (functional)	= 394 nM	Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay	ChEMBL.	21514824
IC50 (binding)	= 342 nM	Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay	ChEMBL.	21514824

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: CHEMBL1777869

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 1516815