TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.34 | Formula: C17H18F3N3O
H donors: 1 H acceptors: 2 LogP: 5 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ncc(c(n1)NC1CCCC1)c1ccc(cc1)OC(F)(F)F
InChi: 1S/C17H18F3N3O/c1-11-21-10-15(16(22-11)23-13-4-2-3-5-13)12-6-8-14(9-7-12)24-17(18,19)20/h6-10,13H,2-5H2,1H3,(H,21,22,23)
InChiKey: OQDZWAYNASVLBM-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	gamma-aminobutyric acid (GABA) B receptor, 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	Get druggable targets OG5_132263	All targets in OG5_132263
Brugia malayi	metabotropic GABA-B receptor subtype 2	Get druggable targets OG5_132263	All targets in OG5_132263

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
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Schistosoma mansoni	aldo-keto reductase	0.0263	0.8044	1
Leishmania major	prostaglandin f synthase, putative	0.0263	0.8044	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	0.8044	1
Loa Loa (eye worm)	oxidoreductase	0.0263	0.8044	0.8044
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0263	0.8044	1
Echinococcus multilocularis	aldo keto reductase	0.0263	0.8044	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	0.8044	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0263	0.8044	0.8318
Trichomonas vaginalis	aldo/keto reductase, putative	0.0263	0.8044	1
Loa Loa (eye worm)	oxidoreductase	0.0263	0.8044	0.8044
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Entamoeba histolytica	aldose reductase, putative	0.0263	0.8044	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	0.8044	1
Schistosoma mansoni	aldo-keto reductase	0.0263	0.8044	1
Echinococcus granulosus	aldo keto reductase	0.0263	0.8044	1
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0301	0.967	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0263	0.8044	1
Echinococcus multilocularis	aldehyde reductase	0.0187	0.4764	0.5922
Trypanosoma cruzi	aldo/keto reductase, putative	0.0263	0.8044	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Loa Loa (eye worm)	oxidoreductase	0.0263	0.8044	0.8044
Mycobacterium leprae	Conserved hypothetical protein	0.0187	0.4764	0.5922
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	0.8044	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Echinococcus granulosus	aldo keto reductase	0.0263	0.8044	1
Mycobacterium ulcerans	oxidoreductase	0.0263	0.8044	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	0.8044	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0263	0.8044	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Trypanosoma cruzi	aldo-keto reductase	0.0263	0.8044	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0263	0.8044	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0263	0.8044	0.8318
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	0.8044	1
Leishmania major	aldo-keto reductase-like protein	0.0263	0.8044	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Onchocerca volvulus		0.0263	0.8044	1
Loa Loa (eye worm)	hypothetical protein	0.0263	0.8044	0.8044
Echinococcus multilocularis	aldo keto reductase	0.0263	0.8044	1
Plasmodium vivax	aldehyde reductase, putative	0.0076	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	0.8044	1
Loa Loa (eye worm)	oxidoreductase	0.0263	0.8044	0.8044
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0076	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	0.8044	1
Onchocerca volvulus		0.0263	0.8044	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Trypanosoma brucei	prostaglandin f synthase	0.0263	0.8044	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0263	0.8044	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0263	0.8044	1
Echinococcus granulosus	aldo keto reductase	0.0263	0.8044	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0263	0.8044	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Schistosoma mansoni	pol-related	0.0263	0.8044	1
Giardia lamblia	Aldose reductase	0.0263	0.8044	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Giardia lamblia	Aldose reductase	0.0263	0.8044	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0263	0.8044	1
Echinococcus multilocularis	aldo keto reductase	0.0263	0.8044	1
Entamoeba histolytica	aldose reductase, putative	0.0263	0.8044	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0263	0.8044	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0263	0.8044	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	0.8044	1
Onchocerca volvulus		0.0263	0.8044	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0263	0.8044	0.8318
Onchocerca volvulus		0.0263	0.8044	1
Toxoplasma gondii	aldose reductase, putative	0.0263	0.8044	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0076	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Loa Loa (eye worm)	oxidoreductase	0.0263	0.8044	0.8044
Echinococcus granulosus	aldehyde reductase	0.0187	0.4764	0.5922
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0263	0.8044	0.8318
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Onchocerca volvulus		0.0263	0.8044	1
Onchocerca volvulus		0.0263	0.8044	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	0.8044	1
Echinococcus granulosus	hypothetical protein	0.0263	0.8044	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	0.8044	1
Plasmodium falciparum	aldehyde reductase, putative	0.0076	0	0.5
Echinococcus multilocularis	aldo keto reductase	0.0263	0.8044	1
Entamoeba histolytica	aldose reductase, putative	0.0263	0.8044	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= -5.34	Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding	ChEMBL.	17884493
Efficacy (functional)	= 48 %	Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding at 2.5 uM	ChEMBL.	17884493
Efficacy (functional)	= 48 %	Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding at 2.5 uM	ChEMBL.	17884493
Efficacy (functional)	= 100 %	Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding at 25 uM	ChEMBL.	17884493
Efficacy (functional)	= 100 %	Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding at 25 uM	ChEMBL.	17884493
Emax (functional)	= 117 %	Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding in presence of 1 uM GABA	ChEMBL.	17884493
Emax (functional)	= 117 %	Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding in presence of 1 uM GABA	ChEMBL.	17884493
Log EC50 (functional)	= 5.34 uM	Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding	ChEMBL.	17884493

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

No external resources registered for this compound

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 444543