TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.171 | Formula: C21H27F3N4O4S
H donors: 2 H acceptors: 6 LogP: 2.03 Rotable bonds: 7
Rule of 5 violations (Lipinski): 0
SMILES: OCc1cnc(nc1C(F)(F)F)N1CCN(C[C@@H]1C(C)C)c1ccc(c(c1)S(=O)(=O)C)CO
InChi: InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m1/s1
InChiKey: FPVIRRAMNBCEDK-QGZVFWFLSA-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	nuclear receptor subfamily 1, group H, member 2		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
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Brugia malayi	conserved hypotetical protein	0.0033	0.0031	0.0314
Brugia malayi	hypothetical protein	0.0033	0.0031	0.0314
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0033	0.0031	0.0314
Brugia malayi	Nuclear hormone receptor E75	0.0033	0.0031	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Echinococcus multilocularis	ecdysone induced protein 78C	0.008	0.0996	0.1071
Onchocerca volvulus	Protein ultraspiracle homolog	0.008	0.0996	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.008	0.0996	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0313	0.314
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.047	0.9036	1
Echinococcus granulosus	FTZ F1 alpha	0.008	0.0996	0.0967
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.008	0.0996	1
Brugia malayi	steroid hormone receptor	0.008	0.0996	1
Echinococcus granulosus	ecdysone induced protein 78C	0.008	0.0996	0.0967
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.008	0.0996	0.1071
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.008	0.0996	0.1071
Schistosoma mansoni	steroid hormone receptor ad4bp	0.008	0.0996	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.008	0.0996	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.008	0.0996	0.1071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.008	0.0996	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.008	0.0996	0.0967
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.008	0.0996	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.008	0.0996	1
Loa Loa (eye worm)	DR-78	0.0033	0.0031	0.0314
Brugia malayi	Nuclear hormone receptor-like 1	0.0047	0.0313	0.314
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.008	0.0996	0.0967
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.008	0.0996	1
Echinococcus multilocularis	FTZ F1 alpha	0.008	0.0996	0.1071
Brugia malayi	ecdysone receptor	0.0033	0.0031	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0313	0.314
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.008	0.0996	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0047	0.0313	0.0282
Loa Loa (eye worm)	nuclear hormone receptor	0.0033	0.0031	0.0314
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.008	0.0996	0.1071
Brugia malayi	tailless protein	0.0033	0.0031	0.0314
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.008	0.0996	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.008	0.0996	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0313	0.314
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.008	0.0996	0.0967
Loa Loa (eye worm)	hypothetical protein	0.008	0.0996	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.008	0.0996	0.1071
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.008	0.0996	0.0967
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0033	0.0031	0.0314
Schistosoma mansoni	thyroid hormone receptor	0.008	0.0996	0.0967
Brugia malayi	ecdysteroid receptor	0.008	0.0996	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.0996	1
Brugia malayi	nuclear hormone receptor	0.0033	0.0031	0.0314
Loa Loa (eye worm)	hypothetical protein	0.008	0.0996	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.008	0.0996	1
Brugia malayi	hypothetical protein	0.0047	0.0313	0.314
Loa Loa (eye worm)	hypothetical protein	0.008	0.0996	1
Brugia malayi	hypothetical protein	0.0033	0.0031	0.0314
Brugia malayi	nuclear receptor NHR-88	0.0033	0.0031	0.0314
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0033	0.0031	0.0314
Loa Loa (eye worm)	steroid hormone receptor	0.008	0.0996	1
Schistosoma mansoni	RAR-like nuclear receptor	0.008	0.0996	0.0967
Loa Loa (eye worm)	hypothetical protein	0.008	0.0996	1
Schistosoma mansoni	thyroid hormone receptor	0.008	0.0996	0.0967
Loa Loa (eye worm)	hypothetical protein	0.008	0.0996	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.008	0.0996	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.008	0.0996	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0047	0.0313	0.0313
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.008	0.0996	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.008	0.0996	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0033	0.0031	0.0314
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.008	0.0996	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.008	0.0996	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.008	0.0996	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.008	0.0996	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.0996	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.008	0.0996	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0313	0.314
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Schistosoma mansoni	coup transcription factor	0.008	0.0996	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0313	0.314
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Onchocerca volvulus		0.008	0.0996	1
Brugia malayi	nuclear receptor RXR	0.0047	0.0313	0.314
Brugia malayi	hypothetical protein	0.0047	0.0313	0.314
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.008	0.0996	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.008	0.0996	0.0967
Brugia malayi	Nuclear hormone receptor-like 1	0.008	0.0996	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0047	0.0313	0.314
Schistosoma mansoni	nuclear hormone receptor	0.008	0.0996	0.0967
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0047	0.0313	0.0282
Brugia malayi	photoreceptor-specific nuclear receptor	0.008	0.0996	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Brugia malayi	nuclear receptor RXR	0.0033	0.0031	0.0314
Schistosoma mansoni	retinoic acid receptor RXR	0.0516	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.008	0.0996	0.0967
Brugia malayi	Nuclear hormone receptor E75	0.0033	0.0031	0.0314
Brugia malayi	nuclear receptor NHR-88	0.008	0.0996	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.008	0.0996	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.008	0.0996	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0047	0.0313	0.314
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0047	0.0313	0.0282
Brugia malayi	nuclear hormone receptor family member odr-7	0.0033	0.0031	0.0314
Brugia malayi	nuclear hormone receptor	0.008	0.0996	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.008	0.0996	0.0967
Brugia malayi	orphan nuclear receptor NR2E1	0.0033	0.0031	0.0314
Brugia malayi	Steroid receptor seven-up type 2	0.008	0.0996	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.008	0.0996	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.008	0.0996	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.0314
Loa Loa (eye worm)	hypothetical protein	0.008	0.0996	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.008	0.0996	0.0967
Echinococcus multilocularis	thyroid hormone receptor alpha	0.008	0.0996	0.1071
Brugia malayi	nuclear receptor NHR-67	0.0033	0.0031	0.0314
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.008	0.0996	0.0967
Onchocerca volvulus	Bile acid receptor homolog	0.008	0.0996	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 503 nM	Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay	ChEMBL.	26990539
Efficacy (binding)	= 73 %	Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay relative to TO901317	ChEMBL.	26990539
Ki (binding)	= 160 nM	Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting	ChEMBL.	26990539

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: CHEMBL3813863

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 2173523