TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 307.303 | Formula: C17H13N3O3
H donors: 1 H acceptors: 5 LogP: 2.04 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC#CC(c1ccc(cc1)Oc1nccnc1C#N)CC(=O)O
InChi: 1S/C17H13N3O3/c1-2-3-13(10-16(21)22)12-4-6-14(7-5-12)23-17-15(11-18)19-8-9-20-17/h4-9,13H,10H2,1H3,(H,21,22)
InChiKey: QPIICQXBXFBNLV-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)	MH2 domain-containing protein	0.0125	0.3162	0.3162
Echinococcus multilocularis	tubulin alpha chain	0.0018	0.0227	0.0227
Giardia lamblia	Alpha-tubulin	0.0018	0.0227	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0189	0.0189
Onchocerca volvulus		0.0251	0.6643	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	0.0227	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0018	0.0227	0.0227
Plasmodium falciparum	alpha tubulin 1	0.0018	0.0227	0.062
Echinococcus granulosus	tubulin alpha 3 chain	0.0018	0.0227	0.0227
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Entamoeba histolytica	tubulin alpha-1 chain	0.0018	0.0227	0.2957
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0143	0.366	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0189	0.0189
Leishmania major	hypothetical protein, conserved	0.0026	0.0459	0.1253
Schistosoma mansoni	hypothetical protein	0.0038	0.0768	0.0768
Echinococcus multilocularis	geminin	0.0177	0.4598	0.4598
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0018	0.0227	0.0227
Schistosoma mansoni	alpha tubulin	0.0018	0.0227	0.0227
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0459	0.1253
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0189	0.0189
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.006	0.006
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0189	0.0189
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0189	0.0516
Loa Loa (eye worm)	alpha-tubulin	0.0018	0.0227	0.0227
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0189	0.0516
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0018	0.0227	0.0227
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Schistosoma mansoni	alpha tubulin	0.0018	0.0227	0.0227
Trypanosoma brucei	alpha tubulin	0.0018	0.0227	0.062
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0459	0.1253
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0012	0.0077	0.3406
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0018	0.0227	1
Echinococcus granulosus	tubulin subunit TubB	0.0018	0.0227	0.0227
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0143	0.366	1
Brugia malayi	hypothetical protein	0.0026	0.0459	0.0459
Entamoeba histolytica	hypothetical protein	0.0038	0.0768	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0768	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0112	0.0112
Brugia malayi	alpha-tubulin	0.0018	0.0227	0.0227
Schistosoma mansoni	hypothetical protein	0.0177	0.4598	0.4598
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	0.0227	1
Echinococcus granulosus	tubulin alpha chain	0.0018	0.0227	0.0227
Echinococcus granulosus	tubulin alpha chain	0.0018	0.0227	0.0227
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.006	0.006
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.3162	0.3162
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0189	0.0189
Schistosoma mansoni	tubulin subunit alpha	0.0018	0.0227	0.0227
Echinococcus multilocularis	tubulin alpha 1C chain	0.0018	0.0227	0.0227
Plasmodium vivax	tubulin alpha chain, putative	0.0018	0.0227	0.062
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0189	0.0516
Echinococcus granulosus	Tubulin alpha 1 chain	0.0018	0.0227	0.0227
Brugia malayi	hypothetical protein	0.0038	0.0768	0.0768
Echinococcus multilocularis	tubulin alpha chain	0.0018	0.0227	0.0227
Brugia malayi	Pax transcription factor protein 2	0.0251	0.6643	0.6643
Toxoplasma gondii	alpha-tubulin I, putative	0.0018	0.0227	0.062
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0189	0.0189
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0768	0.0768
Schistosoma mansoni	tubulin subunit alpha	0.0018	0.0227	0.0227
Echinococcus granulosus	alpha tubulin	0.0018	0.0227	0.0227
Echinococcus multilocularis	peroxisome assembly protein 26	0.0018	0.0227	0.0227
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0459	0.1253
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0189	0.0189
Schistosoma mansoni	hypothetical protein	0.0012	0.006	0.006
Echinococcus granulosus	tubulin alpha chain	0.0018	0.0227	0.0227
Plasmodium vivax	tubulin alpha chain, putative	0.0018	0.0227	0.062
Echinococcus multilocularis	tubulin alpha 1C chain	0.0018	0.0227	0.0227
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0018	0.0227	1
Echinococcus multilocularis	tubulin subunit TubB	0.0018	0.0227	0.0227
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0189	0.0516
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0016	0.0189	0.0516
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0189	0.0516
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0459	0.1253
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Echinococcus multilocularis	hypothetical protein	0.0018	0.0227	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0459	0.0459
Echinococcus granulosus	tubulin alpha chain	0.0018	0.0227	0.0227
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0189	0.0189
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0143	0.366	1
Brugia malayi	hypothetical protein	0.0017	0.0202	0.0202
Trypanosoma brucei	alpha tubulin	0.0018	0.0227	0.062
Entamoeba histolytica	hypothetical protein	0.0038	0.0768	1
Schistosoma mansoni	alpha tubulin	0.0018	0.0227	0.0227
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0143	0.366	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	0.0227	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0018	0.0227	0.0227
Echinococcus multilocularis	tubulin alpha chain	0.0018	0.0227	0.0227
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0018	0.0227	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0459	0.1253
Entamoeba histolytica	hypothetical protein	0.0038	0.0768	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0018	0.0227	0.0227
Toxoplasma gondii	alpha tubulin TUBA1	0.0018	0.0227	0.062
Echinococcus granulosus	peroxisome assembly protein 26	0.0018	0.0227	0.0227
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Brugia malayi	MH2 domain containing protein	0.0125	0.3162	0.3162
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0189	0.0516
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	0.0227	1
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0012	0.0077	0.0077
Echinococcus granulosus	tubulin alpha 1C chain	0.0018	0.0227	0.0227
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0014	0.0112	0.494
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Brugia malayi	tubulin alpha-2 chain	0.0018	0.0227	0.0227
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0768	0.0768
Echinococcus granulosus	geminin	0.0177	0.4598	0.4598
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0768	0.0768
Giardia lamblia	Alpha-tubulin	0.0018	0.0227	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0077	0.0077
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Echinococcus granulosus	tubulin alpha chain	0.0018	0.0227	0.0227
Loa Loa (eye worm)	pax transcription factor protein 2	0.0251	0.6643	0.6643
Echinococcus multilocularis	tubulin alpha 3 chain	0.0018	0.0227	0.0227
Trypanosoma brucei	alpha tubulin	0.0018	0.0227	0.062
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0459	0.1253
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	0.0227	1
Loa Loa (eye worm)	tubulin alpha 2	0.0014	0.0112	0.0112
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0189	0.0189
Echinococcus granulosus	tubulin alpha 3 chain	0.0018	0.0227	0.0227
Entamoeba histolytica	tubulin alpha chain, putative	0.0018	0.0227	0.2957
Loa Loa (eye worm)	tubulin alpha chain	0.0018	0.0227	0.0227
Brugia malayi	tubulin alpha chain - mouse	0.0018	0.0227	0.0227
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0189	0.0516
Loa Loa (eye worm)	tubulin alpha 2	0.0014	0.0112	0.0112
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0227	0.0227
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0189	0.0189
Brugia malayi	Tubulin alpha chain	0.0018	0.0227	0.0227
Loa Loa (eye worm)	alpha-tubulin	0.0018	0.0227	0.0227
Brugia malayi	Tubulin alpha-2 chain	0.0018	0.0227	0.0227
Schistosoma mansoni	tubulin subunit alpha	0.0018	0.0227	0.0227
Echinococcus granulosus	Tubulin alpha 1 chain	0.0018	0.0227	0.0227
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0143	0.366	1
Plasmodium falciparum	alpha tubulin 2	0.0018	0.0227	0.062
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0459	0.1253
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0189	0.0516
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0014	0.0112	0.0112
Trypanosoma brucei	alpha tubulin	0.0018	0.0227	0.062
Loa Loa (eye worm)	tubulin alpha chain	0.0018	0.0227	0.0227
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0018	0.0227	0.0227
Trypanosoma cruzi	alpha tubulin, putative	0.0018	0.0227	0.062
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	0.0227	1
Leishmania major	alpha tubulin	0.0018	0.0227	0.062
Echinococcus multilocularis	tubulin alpha chain	0.0018	0.0227	0.0227
Echinococcus multilocularis	tubulin alpha chain	0.0018	0.0227	0.0227
Schistosoma mansoni	hypothetical protein	0.0177	0.4598	0.4598
Echinococcus granulosus	tubulin alpha 1C chain	0.0018	0.0227	0.0227
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0143	0.366	1
Brugia malayi	Tubulin alpha-2 chain	0.0018	0.0227	0.0227

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 985 nM	Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay	ChEMBL.	21514824
EC50 (functional)	= 1578 nM	Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay	ChEMBL.	21514824
IC50 (binding)	= 2487 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: CHEMBL1777868

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 1516814