TDR Targets

Basic information

Technical information

TDR Targets ID: 441254
Name: 6-[bis(2,2-difluoroethyl)amino]-4-(trifluorom ethyl)-1H-quinolin-2-one
MW: 356.239 | Formula: C14H11F7N2O
H donors: 1 H acceptors: 1 LogP: 3.6 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: FC(CN(c1ccc2c(c1)c(cc(=O)[nH]2)C(F)(F)F)CC(F)F)F
InChi: 1S/C14H11F7N2O/c15-11(16)5-23(6-12(17)18)7-1-2-10-8(3-7)9(14(19,20)21)4-13(24)22-10/h1-4,11-12H,5-6H2,(H,22,24)
InChiKey: PIEJFKYQUZWPRV-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

6-[bis(2,2-difluoroethyl)amino]-4-(trifluoromethyl)carbostyril
6-(bis(2,2-difluoroethyl)amino)-4-(trifluoromethyl)-1H-quinolin-2-one
6-(bis(2,2-difluoroethyl)amino)-4-(trifluoromethyl)carbostyril

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	androgen receptor	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
Brugia malayi	conserved hypotetical protein	0.0028	0.0072	0.0072
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0059	0.0274	0.0788
Schistosoma mansoni	hypothetical protein	0.0166	0.0974	1
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0095	0.0255
Onchocerca volvulus	Bile acid receptor homolog	0.0059	0.0274	0.0204
Schistosoma mansoni	RAR-like nuclear receptor	0.0059	0.0274	0.2244
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0059	0.0274	0.0788
Brugia malayi	nuclear hormone receptor	0.0059	0.0274	0.0274
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0093	0.0093
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0059	0.0274	0.0788
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0076	0.0389	0.1234
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0076	0.0389	0.1234
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0059	0.0274	0.0788
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0059	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0093	0.0093
Plasmodium falciparum	stearoyl-CoA desaturase	0.1547	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0059	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Echinococcus granulosus	lamin	0.0031	0.0095	0.0089
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0095	0.0095
Trypanosoma cruzi	fatty acid desaturase, putative	0.1547	1	1
Trichomonas vaginalis	esterase, putative	0.0033	0.0104	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0033	0.0104	0.0125
Brugia malayi	nuclear receptor NHR-88	0.0059	0.0274	0.0274
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0059	0.0274	0.0274
Echinococcus multilocularis	FTZ F1 alpha	0.0059	0.0274	0.0788
Brugia malayi	photoreceptor-specific nuclear receptor	0.0059	0.0274	0.0274
Trichomonas vaginalis	D-aminoacylase, putative	0.0033	0.0104	0.5
Onchocerca volvulus		0.0033	0.0104	0.0032
Trichomonas vaginalis	D-aminoacylase, putative	0.0033	0.0104	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0093	0.0093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0059	0.0274	0.0274
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0059	0.0274	0.0274
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0059	0.0274	0.2244
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0104	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0104	0.0104
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0059	0.0274	0.0274
Brugia malayi	beta-lactamase family protein	0.0033	0.0104	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0104	0.0104
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0059	0.0274	0.0788
Brugia malayi	Nuclear hormone receptor E75	0.0028	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.022	0.1642
Echinococcus granulosus	FTZ F1 alpha	0.0059	0.0274	0.0788
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.022	0.1642
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0059	0.0274	0.0274
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0028	0.0072	0.0072
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0059	0.0274	0.0788
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0059	0.0274	0.0788
Schistosoma mansoni	nuclear hormone receptor	0.0059	0.0274	0.2244
Trypanosoma cruzi	fatty acid desaturase, putative	0.1547	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0059	0.0274	0.0788
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.1547	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0059	0.0274	0.0274
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0059	0.0274	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0274	0.0274
Brugia malayi	ecdysone receptor	0.0028	0.0072	0.0072
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0059	0.0274	0.2244
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0059	0.0274	0.0788
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0059	0.0274	0.0274
Schistosoma mansoni	lamin	0.0031	0.0095	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0091	0.0091
Mycobacterium ulcerans	esterase/lipase LipP	0.0033	0.0104	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0059	0.0274	0.0788
Schistosoma mansoni	lamin	0.0031	0.0095	0.0255
Loa Loa (eye worm)	acyl-CoA desaturase	0.1547	1	1
Trypanosoma brucei	fatty acid desaturase, putative	0.1547	1	1
Onchocerca volvulus		0.1547	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0208	0.1251	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0095	0.0095
Leishmania major	stearic acid desaturase, putative	0.1547	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.022	0.0577
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0033	0.0104	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0104	0.0104
Brugia malayi	hypothetical protein	0.0028	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.022	0.0577
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0059	0.0274	0.0274
Loa Loa (eye worm)	nuclear hormone receptor	0.0028	0.0072	0.0072
Schistosoma mansoni	thyroid hormone receptor	0.0059	0.0274	0.2244
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0093	0.0093
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0093	0.024
Brugia malayi	nuclear receptor NHR-67	0.0028	0.0072	0.0072
Mycobacterium ulcerans	lipase LipD	0.0033	0.0104	0.5
Brugia malayi	nuclear receptor NHR-88	0.0028	0.0072	0.0072
Brugia malayi	beta-lactamase family protein	0.0033	0.0104	0.0104
Brugia malayi	tailless protein	0.0028	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0274	0.0274
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0059	0.0274	0.2244
Trichomonas vaginalis	penicillin-binding protein, putative	0.0033	0.0104	0.5
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0031	0.0093	0.024
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0059	0.0274	0.0274
Echinococcus multilocularis	geminin	0.0166	0.0974	0.3512
Echinococcus granulosus	intermediate filament protein	0.0031	0.0095	0.0089
Schistosoma mansoni	hypothetical protein	0.0166	0.0974	1
Leishmania major	fatty-acid desaturase, putative	0.1547	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0059	0.0274	0.2244
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0095	0.0095
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0033	0.0104	0.5
Echinococcus granulosus	lamin dm0	0.0031	0.0095	0.0089
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0033	0.0104	0.0355
Onchocerca volvulus		0.1547	1	1
Loa Loa (eye worm)	beta-lactamase	0.0033	0.0104	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0104	0.0104
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0031	0.0093	0.0084
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0031	0.0093	0.0093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0059	0.0274	0.0274
Brugia malayi	Steroid receptor seven-up type 2	0.0059	0.0274	0.0274
Schistosoma mansoni	retinoic acid receptor RXR	0.0059	0.0274	0.2244
Brugia malayi	Nuclear hormone receptor-like 1	0.0059	0.0274	0.0274
Trichomonas vaginalis	penicillin-binding protein, putative	0.0033	0.0104	0.5
Brugia malayi	nuclear receptor RXR	0.0031	0.0093	0.0093
Mycobacterium ulcerans	beta-lactamase	0.0033	0.0104	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0059	0.0274	0.2244
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0095	0.0095
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0059	0.0274	0.0274
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0033	0.0104	0.0104
Echinococcus granulosus	ecdysone induced protein 78C	0.0059	0.0274	0.0788
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.022	0.0577
Brugia malayi	nuclear receptor RXR	0.0028	0.0072	0.0072
Echinococcus multilocularis	neuropeptide s receptor	0.0421	0.2641	1
Brugia malayi	beta-lactamase	0.0033	0.0104	0.0104
Brugia malayi	nuclear hormone receptor family member odr-7	0.0028	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0033	0.0104	0.0355
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.022	0.022
Echinococcus multilocularis	neuropeptide receptor A26	0.0421	0.2641	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0274	0.0274
Mycobacterium leprae	Probable lipase LipE	0.0033	0.0104	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0274	0.0274
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0059	0.0274	0.2244
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0059	0.0274	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0274	0.0274
Echinococcus granulosus	neuropeptide receptor A26	0.0421	0.2641	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0028	0.0072	0.0072
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0059	0.0274	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0033	0.0104	0.0104
Echinococcus multilocularis	musashi	0.0031	0.0095	0.0089
Brugia malayi	ecdysteroid receptor	0.0059	0.0274	0.0274
Brugia malayi	Nuclear hormone receptor E75	0.0028	0.0072	0.0072
Loa Loa (eye worm)	DR-78	0.0028	0.0072	0.0072
Echinococcus multilocularis	lamin dm0	0.0031	0.0095	0.0089
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0059	0.0274	0.0274
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0059	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0093	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Brugia malayi	steroid hormone receptor	0.0059	0.0274	0.0274
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0059	0.0274	0.0274
Brugia malayi	hypothetical protein	0.0028	0.0072	0.0072
Onchocerca volvulus		0.0033	0.0104	0.0032
Onchocerca volvulus		0.0031	0.0095	0.0023
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0093	0.0093
Onchocerca volvulus		0.0033	0.0104	0.0032
Onchocerca volvulus	Protein ultraspiracle homolog	0.0059	0.0274	0.0204
Onchocerca volvulus		0.0059	0.0274	0.0204
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0028	0.0072	0.0072
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0059	0.0274	0.2244
Brugia malayi	intermediate filament protein	0.0031	0.0095	0.0095
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0059	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Mycobacterium ulcerans	hypothetical protein	0.0033	0.0104	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0033	0.0104	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0059	0.0274	0.0274
Echinococcus granulosus	neuropeptide s receptor	0.0421	0.2641	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0033	0.0104	0.5
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0028	0.0072	0.0072
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0059	0.0274	0.2244
Echinococcus multilocularis	lamin	0.0031	0.0095	0.0089
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.022	0.0577
Trypanosoma cruzi	fatty acid desaturase, putative	0.1547	1	1
Echinococcus granulosus	geminin	0.0166	0.0974	0.3512
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.022	0.1642
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0274	0.0274
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0059	0.0274	0.0204
Brugia malayi	orphan nuclear receptor NR2E1	0.0028	0.0072	0.0072
Schistosoma mansoni	coup transcription factor	0.0059	0.0274	0.2244
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0093	0.0093
Toxoplasma gondii	ABC1 family protein	0.0033	0.0104	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0059	0.0274	0.0274
Brugia malayi	hypothetical protein	0.0031	0.0093	0.0093
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0059	0.0274	0.0274
Brugia malayi	hypothetical protein	0.0031	0.0093	0.0093
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0059	0.0274	0.0788
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0059	0.0274	0.0274
Brugia malayi	nuclear hormone receptor	0.0028	0.0072	0.0072
Echinococcus multilocularis	ecdysone induced protein 78C	0.0059	0.0274	0.0788
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0031	0.0093	0.0084
Onchocerca volvulus		0.0031	0.0095	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0104	0.0104

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.4 nM	Agonist activity at human AR	ChEMBL.	17267219
EC50 (functional)	= 0.4 nM	Agonist activity at human AR	ChEMBL.	17267219
Efficacy (functional)	< 20 %	Antagonist activity at human AR assessed as inhibition of DHT-induced response	ChEMBL.	17267219
Efficacy (functional)	< 20 %	Antagonist activity at human AR assessed as inhibition of DHT-induced response	ChEMBL.	17267219
Efficacy (functional)	= 74 %	Agonist activity at human AR relative to DHT	ChEMBL.	17267219
Efficacy (functional)	= 74 %	Agonist activity at human AR relative to DHT	ChEMBL.	17267219
Fold change (binding)	= 1000	Selectivity for human AR receptor over estrogen receptor	ChEMBL.	17267219
Fold change (binding)	= 1000	Selectivity for human AR receptor over progesterone receptor	ChEMBL.	17267219
Fold change (binding)	= 1000	Selectivity for human AR receptor over glucocorticoid receptor	ChEMBL.	17267219
Fold change (binding)	= 1000	Selectivity for human AR receptor over mineralocorticoid receptor	ChEMBL.	17267219
IC50 (functional)	> 10000 nM	Antagonist activity at human AR	ChEMBL.	17267219
IC50 (functional)	> 10000 nM	Antagonist activity at human AR	ChEMBL.	17267219
Ki (binding)	= 0.5 nM	Binding affinity to human AR	ChEMBL.	17267219
Ki (binding)	= 0.5 nM	Binding affinity to human AR	ChEMBL.	17267219

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: CHEMBL237045
PubChem: 9820051

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 441254