TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.443 | Formula: C22H23FN4O
H donors: 0 H acceptors: 2 LogP: 2.72 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCc1ncn(c1)C1=NCC(=O)N2C(=C1)c1cccc(c1CC2)C1(F)CCC1
InChi: 1S/C22H23FN4O/c1-2-15-13-26(14-25-15)20-11-19-17-5-3-6-18(22(23)8-4-9-22)16(17)7-10-27(19)21(28)12-24-20/h3,5-6,11,13-14H,2,4,7-10,12H2,1H3
InChiKey: WNUJWIVFLXIBCW-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	No references
Homo sapiens	glutamate receptor, metabotropic 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

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

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
Echinococcus granulosus	aldo keto reductase	0.0059	0.2522	0.2185
Onchocerca volvulus		0.0059	0.2522	0.5
Loa Loa (eye worm)	glutamate receptor	0.0098	0.7241	0.7241
Echinococcus multilocularis	aldo keto reductase	0.0059	0.2522	0.2185
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2522	0.2522
Echinococcus granulosus	aldo keto reductase	0.0059	0.2522	0.2185
Trypanosoma brucei	aldo-keto reductase, putative	0.0059	0.2522	0.5
Echinococcus multilocularis	aldo keto reductase	0.0059	0.2522	0.2185
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0059	0.2522	0.2185
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0059	0.2522	0.2185
Echinococcus multilocularis	aldo keto reductase	0.0059	0.2522	0.2185
Trypanosoma cruzi	aldo-keto reductase	0.0059	0.2522	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Giardia lamblia	Aldose reductase	0.0059	0.2522	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0059	0.2522	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0059	0.2522	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0082	0.5304	0.5092
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0059	0.2522	1
Echinococcus granulosus	aldo keto reductase	0.0059	0.2522	0.2185
Leishmania major	prostaglandin f synthase, putative	0.0059	0.2522	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Trichomonas vaginalis	aldo/keto reductase, putative	0.0059	0.2522	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0059	0.2522	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0059	0.2522	0.2185
Loa Loa (eye worm)	hypothetical protein	0.012	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0059	0.2522	0.2185
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Schistosoma mansoni	pol-related	0.0059	0.2522	0.1805
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0059	0.2522	0.5
Onchocerca volvulus		0.0059	0.2522	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Onchocerca volvulus		0.0059	0.2522	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.012	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0059	0.2522	0.2287
Loa Loa (eye worm)	oxidoreductase	0.0059	0.2522	0.2522
Schistosoma mansoni	aldo-keto reductase	0.0059	0.2522	0.1805
Toxoplasma gondii	aldose reductase, putative	0.0059	0.2522	0.5
Trypanosoma brucei	prostaglandin f synthase	0.0059	0.2522	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0089	0.6119	0.8166
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0059	0.2522	0.2185
Entamoeba histolytica	aldose reductase, putative	0.0059	0.2522	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0059	0.2522	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0059	0.2522	0.2185
Trichomonas vaginalis	aldo/keto reductase, putative	0.0059	0.2522	0.5
Loa Loa (eye worm)	oxidoreductase	0.0059	0.2522	0.2522
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0082	0.5304	0.5092
Trichomonas vaginalis	aldo/keto reductase, putative	0.0059	0.2522	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0059	0.2522	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Trypanosoma cruzi	aldo/keto reductase, putative	0.0059	0.2522	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Loa Loa (eye worm)	oxidoreductase	0.0059	0.2522	0.2522
Entamoeba histolytica	aldose reductase, putative	0.0059	0.2522	0.5
Leishmania major	aldo-keto reductase-like protein	0.0059	0.2522	0.5
Entamoeba histolytica	aldose reductase, putative	0.0059	0.2522	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0059	0.2522	0.2287
Schistosoma mansoni	aldo-keto reductase	0.0059	0.2522	0.1805
Echinococcus multilocularis	aldo keto reductase	0.0059	0.2522	0.2185
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Onchocerca volvulus		0.0059	0.2522	0.5
Loa Loa (eye worm)	oxidoreductase	0.0059	0.2522	0.2522
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0098	0.7241	1
Onchocerca volvulus		0.0059	0.2522	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Giardia lamblia	Aldose reductase	0.0059	0.2522	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Echinococcus granulosus	hypothetical protein	0.0059	0.2522	0.2185
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0059	0.2522	0.2185
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0059	0.2522	0.2287
Onchocerca volvulus		0.0059	0.2522	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0111	0.8878	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0082	0.5304	0.5392
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0059	0.2522	0.2185
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0059	0.2522	0.2287
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0059	0.2522	0.2185
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0059	0.2522	0.2185
Trichomonas vaginalis	aldo-keto reductase, putative	0.0059	0.2522	0.5
Loa Loa (eye worm)	oxidoreductase	0.0059	0.2522	0.2522
Mycobacterium ulcerans	oxidoreductase	0.0059	0.2522	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 120 nM	BindingDB_Patents: Fluorometric Imaging Plate Reader (FLIPR) Assay. Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).	ChEMBL.	No reference
IC50 (binding)	= 2300 nM	BindingDB_Patents: Fluorometric Imaging Plate Reader (FLIPR) Assay. Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calcium concentration in L(tk-) cells expressing human mGluR5a receptors (see L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886, 1995) is inhibited by utilizing methods as described e.g. by L. P. Daggett et al., Neuropharm. Vol. 34, pages 871-886 (1995) and P. J. Flor et al., J. Neurochem. Vol. 67, pages 58-63 (1996). Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induced intracellular calcium increases using a 96 well plate-based Fluorometric Imaging Plate Reader (FLIPR).	ChEMBL.	No reference

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: CHEMBL3644425

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1995072