TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.377 | Formula: C19H20F3N3O
H donors: 1 H acceptors: 2 LogP: 5.08 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ncc(c(n1)N[C@@H]1C[C@H]2C[C@@H]1CC2)c1ccc(cc1)C(F)(F)F
InChi: 1S/C19H20F3N3O/c1-26-18-23-10-15(12-4-6-14(7-5-12)19(20,21)22)17(25-18)24-16-9-11-2-3-13(16)8-11/h4-7,10-11,13,16H,2-3,8-9H2,1H3,(H,23,24,25)/t11-,13+,16-/m1/s1
InChiKey: SLOMAKGWPDOURV-PVXIVEMSSA-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
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0312	0.0735
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0312	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0026	0.0312	0.5
Echinococcus multilocularis	cysteine protease	0.0026	0.0312	0.0735
Echinococcus granulosus	cathepsin l1	0.0026	0.0312	0.0735
Toxoplasma gondii	cathepsin B	0.0051	0.1151	1
Onchocerca volvulus		0.0026	0.0312	1
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0312	0.032
Onchocerca volvulus		0.0026	0.0312	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0026	0.0312	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0021	0.0136	0.032
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0026	0.0312	0.0312
Onchocerca volvulus	Cathepsin F homolog	0.0026	0.0312	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0312	0.0735
Entamoeba histolytica	cysteine protease, putative	0.0026	0.0312	0.5
Brugia malayi	cathepsin B-like cysteine proteinase	0.0141	0.4244	0.4358
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0136	0.0136
Loa Loa (eye worm)	ctsf protein	0.0026	0.0312	0.0312
Giardia lamblia	Cathepsin B precursor	0.0051	0.1151	0.5
Brugia malayi	metabotropic glutamate receptor type 2	0.0021	0.0136	0.0139
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0051	0.1151	0.2712
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0026	0.0312	0.0735
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.0312	1
Onchocerca volvulus		0.0026	0.0312	1
Brugia malayi	Papain family cysteine protease containing protein	0.0026	0.0312	0.032
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0026	0.0312	0.0735
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0141	0.4244	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0312	0.0312
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0312	0.5
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0312	0.032
Onchocerca volvulus		0.0026	0.0312	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0312	0.0312
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0312	0.032
Loa Loa (eye worm)	glutamate receptor	0.0021	0.0136	0.0136
Brugia malayi	Receptor family ligand binding region containing protein	0.0021	0.0136	0.0139
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0312	0.0735
Loa Loa (eye worm)	cysteine protease	0.0026	0.0312	0.0312
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0141	0.4244	1
Plasmodium vivax	vivapain-2	0.0026	0.0312	0.5
Giardia lamblia	Cathepsin B precursor	0.0051	0.1151	0.5
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0312	0.032
Onchocerca volvulus		0.0026	0.0312	1
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0312	0.032
Loa Loa (eye worm)	cathepsin B	0.0051	0.1151	0.1151
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0312	0.0312
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0141	0.4244	1
Echinococcus granulosus	cathepsin b	0.0141	0.4244	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.4244	0.4244
Echinococcus granulosus	cathepsin b	0.0141	0.4244	1
Brugia malayi	cathepsin L-like precursor	0.0026	0.0312	0.032
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.0312	1
Echinococcus multilocularis	cysteine protease	0.0026	0.0312	0.0735
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0312	0.0312
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0141	0.4244	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0051	0.1151	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0051	0.1151	0.2134
Onchocerca volvulus		0.0026	0.0312	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0051	0.1151	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0026	0.0312	0.5
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0301	0.9737	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0021	0.0136	0.032
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0136	0.0136
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0312	0.032
Echinococcus multilocularis	cathepsin b	0.0141	0.4244	1
Echinococcus multilocularis	cathepsin b	0.0141	0.4244	1
Loa Loa (eye worm)	fibroinase	0.0026	0.0312	0.0312
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0312	0.032
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0021	0.0136	0.0139
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0026	0.0312	0.0312
Onchocerca volvulus		0.0026	0.0312	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0026	0.0312	0.032
Schistosoma mansoni	metabotropic glutamate receptor	0.0021	0.0136	0.032
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0141	0.4244	1
Onchocerca volvulus		0.0026	0.0312	1
Plasmodium vivax	vivapain-2	0.0026	0.0312	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0026	0.0312	0.0735
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0026	0.0312	0.0735
Echinococcus multilocularis	cathepsin L cysteine protease	0.0026	0.0312	0.0735
Giardia lamblia	Cathepsin B precursor	0.0051	0.1151	0.5
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0312	0.032
Echinococcus multilocularis	cathepsin L cysteine protease	0.0026	0.0312	0.0735
Echinococcus granulosus	cathepsin l1	0.0026	0.0312	0.0735
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0021	0.0136	0.0136
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0312	0.5
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0051	0.1151	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= -5.69	Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding	ChEMBL.	17884493
Efficacy (functional)	= 115 %	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)	= 115 %	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)	= 131 %	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)	= 131 %	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)	= 191 %	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)	= 191 %	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)	= 5.69 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.

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Detailed information for compound 444559