TDR Targets

Basic information

Technical information

TDR Targets ID: 410571
Name: 1-[2-hydroxy-4-methyl-4-phenyl-2-(trifluorome thyl)pentyl]quinolin-4-one
MW: 389.411 | Formula: C22H22F3NO2
H donors: 1 H acceptors: 2 LogP: 5.2 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=c1ccn(c2c1cccc2)CC(C(F)(F)F)(CC(c1ccccc1)(C)C)O
InChi: 1S/C22H22F3NO2/c1-20(2,16-8-4-3-5-9-16)14-21(28,22(23,24)25)15-26-13-12-19(27)17-10-6-7-11-18(17)26/h3-13,28H,14-15H2,1-2H3
InChiKey: LCTFQUGGLDHXTH-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

1-[2-hydroxy-4-methyl-4-phenyl-2-(trifluoromethyl)pentyl]-4-quinolinone
1-[2-hydroxy-4-methyl-4-phenyl-2-(trifluoromethyl)pentyl]-4-quinolone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor)	Starlite/ChEMBL	References
Homo sapiens	progesterone receptor	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 3, group C, member 2	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	nuclear hormone receptor	0.0031	0.0112	0.0112
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0112	0.0112
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0025	0.0049	0.0049
Brugia malayi	jmjC domain containing protein	0.0068	0.0534	0.0534
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0031	0.0112	0.0112
Schistosoma mansoni	coup transcription factor	0.0031	0.0112	0.0112
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0032	0.0134	0.0134
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0112	0.0112
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0032	0.0134	0.0134
Schistosoma mansoni	retinoic acid receptor RXR	0.0031	0.0112	0.0112
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.0112	0.0112
Schistosoma mansoni	nuclear hormone receptor	0.0031	0.0112	0.0112
Brugia malayi	Cell death protein 3 precursor	0.0022	0.0014	0.0014
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0032	0.0134	0.0134
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0901	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0112	0.0112
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0031	0.0112	0.0112
Brugia malayi	hypothetical protein	0.0022	0.0014	0.0014
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0031	0.0112	0.0112
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0031	0.0112	0.0112
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0031	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0112	0.0112
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0031	0.0112	0.0112
Echinococcus multilocularis	ecdysone induced protein 78C	0.0031	0.0112	0.0112
Loa Loa (eye worm)	jmjC domain-containing protein	0.0043	0.025	0.025
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0031	0.0112	0.0112
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0901	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0031	0.0112	0.0112
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0112	0.0112
Echinococcus granulosus	ecdysone induced protein 78C	0.0031	0.0112	0.0112
Echinococcus granulosus	FTZ F1 alpha	0.0031	0.0112	0.0112
Brugia malayi	ecdysteroid receptor	0.0031	0.0112	0.0112
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0068	0.0534	0.0534
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0112	0.0112
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0901	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0032	0.0134	0.0134
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0112	0.0112
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0031	0.0112	0.0112
Onchocerca volvulus	Cell death protein 3 homolog	0.0022	0.0014	0.1256
Giardia lamblia	PHD finger protein 15	0.0021	0	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0168	0.0168
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0031	0.0112	0.0112
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0031	0.0112	0.0112
Echinococcus granulosus	lysine specific demethylase 5A	0.0025	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0031	0.0112	0.0112
Schistosoma mansoni	hypothetical protein	0.0022	0.0014	0.0014
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0031	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0112	0.0112
Echinococcus granulosus	microtubule associated protein 2	0.0489	0.532	0.532
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0031	0.0112	0.0112
Onchocerca volvulus		0.0022	0.0014	0.1256
Echinococcus multilocularis	microtubule associated protein 2	0.0489	0.532	0.532
Brugia malayi	jmjC domain containing protein	0.0025	0.0049	0.0049
Brugia malayi	nuclear receptor NHR-88	0.0031	0.0112	0.0112
Echinococcus granulosus	apoptotic protease activating factor 1	0.0022	0.0014	0.0014
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0022	0.0014	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0014	0.0014
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0031	0.0112	0.0112
Schistosoma mansoni	RAR-like nuclear receptor	0.0031	0.0112	0.0112
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0032	0.0134	0.0134
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0901	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0112	0.0112
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0068	0.0534	0.0534
Toxoplasma gondii	fructose-bisphospatase II	0.0901	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0031	0.0112	0.0112
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0031	0.0112	0.0112
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.0112	0.0112
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0031	0.0112	0.0112
Schistosoma mansoni	microtubule-associated protein tau	0.0489	0.532	0.532
Brugia malayi	photoreceptor-specific nuclear receptor	0.0031	0.0112	0.0112
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0335	0.3571	0.3571
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0112	0.0112
Echinococcus multilocularis	FTZ F1 alpha	0.0031	0.0112	0.0112
Echinococcus multilocularis	lysine specific demethylase 5A	0.0025	0.0049	0.0049
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0032	0.0134	0.0134
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0032	0.0134	0.0134
Onchocerca volvulus	Protein ultraspiracle homolog	0.0031	0.0112	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0112	0.0112
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0112	0.0112
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0031	0.0112	0.0112
Echinococcus multilocularis	caspase 2	0.0022	0.0014	0.0014
Echinococcus multilocularis	jumonji domain containing protein	0.0029	0.0092	0.0092
Plasmodium vivax	hypothetical protein, conserved	0.0021	0	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0031	0.0112	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0112	0.0112
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0031	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0014	0.0014
Toxoplasma gondii	fructose-bisphospatase I	0.0335	0.3571	0.3571
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0031	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0112	0.0112
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0031	0.0112	0.0112
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0025	0.0049	0.0049
Brugia malayi	steroid hormone receptor	0.0031	0.0112	0.0112
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0901	1	1
Leishmania major		0.0901	1	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0031	0.0112	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0025	0.0049	0.0049
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0901	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0032	0.0134	0.0134
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0112	0.0112
Schistosoma mansoni	caspase-7 (C14 family)	0.0022	0.0014	0.0014
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0031	0.0112	0.0112
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0031	0.0112	0.0112
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0031	0.0112	0.0112
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0901	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0031	0.0112	0.0112
Brugia malayi	Steroid receptor seven-up type 2	0.0031	0.0112	0.0112
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0031	0.0112	0.0112
Onchocerca volvulus		0.0031	0.0112	1
Loa Loa (eye worm)	steroid hormone receptor	0.0031	0.0112	0.0112
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0031	0.0112	0.0112
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0112	0.0112
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0112	0.0112
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0032	0.0134	0.0134
Echinococcus granulosus	jumonji domain containing protein	0.0029	0.0092	0.0092
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0031	0.0112	0.0112
Schistosoma mansoni	jumonji domain containing protein	0.0054	0.0376	0.0376
Plasmodium falciparum	phd finger protein, putative	0.0021	0	0.5
Echinococcus granulosus	caspase 2	0.0022	0.0014	0.0014
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0031	0.0112	0.0112

Activities

Activity type	Activity value	Assay description	Source	Reference
Efficacy (functional)	= 48 %	Inhibition of IL1-stimulated IL6 production in HFF cells relative to dexamethasone	ChEMBL.	17181172
Efficacy (functional)	= 48 %	Inhibition of IL1-stimulated IL6 production in HFF cells relative to dexamethasone	ChEMBL.	17181172
IC50 (binding)	= 28 nM	Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay	ChEMBL.	17181172
IC50 (binding)	= 28 nM	Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay	ChEMBL.	17181172
IC50 (functional)	= 78 nM	Inhibition of IL1-stimulated IL6 production in HFF cells	ChEMBL.	17181172
IC50 (functional)	= 78 nM	Inhibition of IL1-stimulated IL6 production in HFF cells	ChEMBL.	17181172
IC50 (binding)	= 106 nM	Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay	ChEMBL.	17181172
IC50 (binding)	= 106 nM	Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay	ChEMBL.	17181172
IC50 (binding)	= 350 nM	Inhibition of tetramethylrhodamine labeled dexamethosone binding to MR by FP assay	ChEMBL.	17181172
IC50 (binding)	= 350 nM	Inhibition of tetramethylrhodamine labeled dexamethosone binding to MR by FP assay	ChEMBL.	17181172

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17181172

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: CHEMBL219069
PubChem: 16099249

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 410571