TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 296.299 | Formula: C16H13FN4O
H donors: 1 H acceptors: 4 LogP: 2.47 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1F)Nc1ncc2c(n1)CC(CC2=O)C
InChi: 1S/C16H13FN4O/c1-9-4-14-12(15(22)5-9)8-19-16(21-14)20-11-3-2-10(7-18)13(17)6-11/h2-3,6,8-9H,4-5H2,1H3,(H,19,20,21)
InChiKey: KMXMXGWAPJZWOU-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	glutamate receptor, metabotropic 5	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	Metabotropic glutamate receptor precursor, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	Metabotropic glutamate receptor precursor.	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095

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
Toxoplasma gondii	aspartyl protease ASP1	0.0057	0.0057	0.5
Loa Loa (eye worm)	hypothetical protein	0.0486	0.157	0.1546
Loa Loa (eye worm)	carboxylesterase	0.0486	0.157	0.1546
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0057	0.0057	0.0057
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0057	0.0057	0.0057
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0057	0.0057	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.0052	0.0052
Loa Loa (eye worm)	carboxylesterase	0.0486	0.157	0.1546
Plasmodium falciparum	plasmepsin X	0.0057	0.0057	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0486	0.157	0.157
Brugia malayi	aspartic protease BmAsp-1, identical	0.0057	0.0057	0.0046
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0057	0.0057	0.0057
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0057	0.0057	0.5
Loa Loa (eye worm)	hypothetical protein	0.2875	1	1
Echinococcus multilocularis	neuroligin	0.0486	0.157	0.157
Brugia malayi	hypothetical protein	0.0057	0.0057	0.0046
Loa Loa (eye worm)	aspartyl protease 6	0.0057	0.0057	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0486	0.157	0.1546
Schistosoma mansoni	cathepsin D (A01 family)	0.0057	0.0057	0.0057
Echinococcus granulosus	neuroligin	0.0486	0.157	0.157
Echinococcus multilocularis	acetylcholinesterase	0.2875	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0486	0.157	0.157
Brugia malayi	Carboxylesterase family protein	0.2875	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0486	0.157	0.157
Loa Loa (eye worm)	hypothetical protein	0.0486	0.157	0.1546
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0057	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0486	0.157	0.1546
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0057	0.0057	0.0057
Loa Loa (eye worm)	carboxylesterase	0.2875	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0486	0.157	0.5
Brugia malayi	Carboxylesterase family protein	0.0486	0.157	0.156
Mycobacterium ulcerans	carboxylesterase, LipT	0.0486	0.157	0.5
Brugia malayi	hypothetical protein	0.0057	0.0057	0.0046
Onchocerca volvulus		0.0486	0.157	1
Plasmodium vivax	plasmepsin V, putative	0.0057	0.0057	0.5
Schistosoma mansoni	gliotactin	0.0486	0.157	0.157
Schistosoma mansoni	memapsin-2 (A01 family)	0.1424	0.4881	0.4881
Onchocerca volvulus		0.0486	0.157	1
Brugia malayi	Pepsin A precursor	0.0057	0.0057	0.0046
Brugia malayi	Carboxylesterase family protein	0.0486	0.157	0.156
Plasmodium vivax	plasmepsin IV, putative	0.0057	0.0057	0.5
Brugia malayi	aspartic protease BmAsp-2, identical	0.0057	0.0057	0.0046
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0486	0.157	0.5
Loa Loa (eye worm)	hypothetical protein	0.0486	0.157	0.1546
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0057	0.0057	0.0029
Loa Loa (eye worm)	hypothetical protein	0.2875	1	1
Plasmodium vivax	aspartyl protease, putative	0.0057	0.0057	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0068	0.004
Echinococcus granulosus	carboxylesterase 5A	0.2875	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0486	0.157	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.0068	0.0068
Plasmodium vivax	aspartyl proteinase, putative	0.0057	0.0057	0.5
Plasmodium falciparum	plasmepsin VII	0.0057	0.0057	0.5
Plasmodium falciparum	plasmepsin VIII, putative	0.0057	0.0057	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0486	0.157	0.157
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0057	0.0057	0.0046
Schistosoma mansoni	acetylcholinesterase	0.0486	0.157	0.157
Echinococcus multilocularis	para nitrobenzyl esterase	0.0486	0.157	0.157
Plasmodium falciparum	plasmepsin II	0.0057	0.0057	0.5
Plasmodium vivax	aspartyl protease, putative	0.0057	0.0057	0.5
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.0068	0.0068
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0057	0.0057	0.0057
Plasmodium falciparum	plasmepsin III	0.0057	0.0057	0.5
Plasmodium falciparum	plasmepsin V	0.0057	0.0057	0.5
Onchocerca volvulus		0.0486	0.157	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0486	0.157	0.157
Plasmodium vivax	aspartyl protease, putative	0.0057	0.0057	0.5
Brugia malayi	Carboxylesterase family protein	0.0486	0.157	0.156
Brugia malayi	hypothetical protein	0.0486	0.157	0.156
Toxoplasma gondii	aspartyl protease	0.0057	0.0057	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0486	0.157	0.157
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0486	0.157	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2875	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.2875	1	1
Echinococcus granulosus	acetylcholinesterase	0.2875	1	1
Plasmodium falciparum	plasmepsin VI	0.0057	0.0057	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0486	0.157	0.157
Loa Loa (eye worm)	hypothetical protein	0.0486	0.157	0.1546
Echinococcus multilocularis	carboxylesterase 5A	0.2875	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0057	0.0029
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0486	0.157	0.157
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0057	0.0057	0.0057
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0057	0.0057	0.0057
Onchocerca volvulus		0.0486	0.157	1
Brugia malayi	Carboxylesterase family protein	0.0486	0.157	0.156
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0057	0.0057	0.0057
Schistosoma mansoni	cathepsin D (A01 family)	0.0057	0.0057	0.0057
Onchocerca volvulus		0.0486	0.157	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0057	0.0057	0.0029
Plasmodium falciparum	plasmepsin IX	0.0057	0.0057	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0057	0.0057	0.0057
Echinococcus granulosus	acetylcholinesterase	0.2875	1	1
Loa Loa (eye worm)	hypothetical protein	0.0486	0.157	0.1546
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0057	0.0029
Toxoplasma gondii	aspartyl protease ASP3	0.0057	0.0057	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0057	0.0057	0.0057
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.0028	0.0016
Plasmodium falciparum	plasmepsin IV	0.0057	0.0057	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0486	0.157	0.157
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0486	0.157	0.157
Plasmodium falciparum	plasmepsin I	0.0057	0.0057	0.5
Echinococcus multilocularis	acetylcholinesterase	0.2875	1	1
Plasmodium vivax	aspartyl proteinase, putative	0.0057	0.0057	0.5
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0057	0.0057	0.0057
Trichomonas vaginalis	spcc417.12 protein, putative	0.0486	0.157	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.157 uM	Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay	ChEMBL.	23856046

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: CHEMBL2408570

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 1772367