TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.278 | Formula: C17H15Cl2F3N2O4S
H donors: 2 H acceptors: 4 LogP: 3.74 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@@](C(F)(F)F)(O)C)Nc1ccc(cc1Cl)N(S(=O)(=O)c1ccccc1Cl)C
InChi: 1S/C17H15Cl2F3N2O4S/c1-16(26,17(20,21)22)15(25)23-13-8-7-10(9-12(13)19)24(2)29(27,28)14-6-4-3-5-11(14)18/h3-9,26H,1-2H3,(H,23,25)/t16-/m0/s1
InChiKey: FPFNQOKNVBGPTM-INIZCTEOSA-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 3	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group H, member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Bile acid receptor homolog	Get druggable targets OG5_134445	All targets in OG5_134445
Brugia malayi	ecdysteroid receptor	Get druggable targets OG5_134445	All targets in OG5_134445
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134445	All targets in OG5_134445

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	nuclear receptor subfamily 1, group H, member 3	387 aa	321 aa	28.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0322	0.0322
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0712	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0322	0.0322
Echinococcus granulosus	lamin dm0	0.0029	0.0712	0.0812
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.0322	0.0322
Brugia malayi	nuclear receptor RXR	0.0016	0.0021	0.0021
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0022	0.0322	0.0354
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.0322	0.0322
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2839	0.3313
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0075	0.0075
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0075	0.0064
Onchocerca volvulus		0.0029	0.0712	0.0403
Echinococcus multilocularis	geminin	0.0179	0.8526	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0075	0.0064
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2839	0.3313
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.0322	0.0354
Brugia malayi	TAR-binding protein	0.007	0.2839	0.2839
Schistosoma mansoni	lamin	0.0029	0.0712	0.0812
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0322	0.0354
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0075	0.0064
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0322	0.0354
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.0322	0.0354
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.0322	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0021	0.0021
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.0322	0.0354
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.0322	0.0354
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0075	0.0075
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.0322	0.0354
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2839	0.3313
Brugia malayi	steroid hormone receptor	0.0022	0.0322	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0322	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0021	0.0021
Schistosoma mansoni	coup transcription factor	0.0022	0.0322	0.0354
Echinococcus multilocularis	tar DNA binding protein	0.007	0.2839	0.3313
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0016	0.0021	0.0021
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.0322	0.0354
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.0322	0.0354
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.0322	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0207	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.0322	0.0322
Brugia malayi	RNA binding protein	0.007	0.2839	0.2839
Brugia malayi	nuclear hormone receptor	0.0022	0.0322	0.0322
Echinococcus granulosus	tar DNA binding protein	0.007	0.2839	0.3313
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.0322	0.0354
Brugia malayi	intermediate filament protein	0.0029	0.0712	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0054	0.2013	0.2013
Schistosoma mansoni	hypothetical protein	0.0037	0.1116	0.1287
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.0322	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0322	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0021	0.0021
Loa Loa (eye worm)	RNA binding protein	0.007	0.2839	0.2839
Schistosoma mansoni	retinoic acid receptor RXR	0.0022	0.0322	0.0354
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.2839	0.2839
Loa Loa (eye worm)	MH2 domain-containing protein	0.0126	0.5764	0.5764
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0322	0.0322
Echinococcus multilocularis	musashi	0.0029	0.0712	0.0812
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.0322	0.0322
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.0322	0.0322
Brugia malayi	hypothetical protein	0.0016	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0021	0.0021
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.0322	0.0354
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.0322	0.0354
Echinococcus granulosus	GPCR family 2	0.0017	0.0075	0.0064
Echinococcus granulosus	geminin	0.0179	0.8526	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0075	0.0064
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.0322	0.0354
Onchocerca volvulus	Bile acid receptor homolog	0.0207	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.2839	0.2839
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0322	0.0322
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0075	0.0064
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.0322	0.0354
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.2013	0.2013
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.0322	0.0322
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.0322	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0322	0.0322
Echinococcus multilocularis	lamin	0.0029	0.0712	0.0812
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0322	0.0322
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.0322	0.0322
Schistosoma mansoni	hypothetical protein	0.0017	0.0075	0.0064
Brugia malayi	hypothetical protein	0.0016	0.0021	0.0021
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0322	0.0322
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.0322	0.0354
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0322	0.0322
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.1116	0.1116
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.0322	0.0354
Schistosoma mansoni	hypothetical protein	0.0017	0.0075	0.0064
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0022	0.0322	0.0354
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.0322	0.0322
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0712	0.0712
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0322	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0021	0.0021
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2839	0.3313
Echinococcus granulosus	lamin	0.0029	0.0712	0.0812
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0322	0.0322
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.0322	0.0354
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0712	0.0812
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.0322	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0684	0.0684
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.0322	0.0322
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0075	0.0075
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.2013	0.2013
Schistosoma mansoni	hypothetical protein	0.0179	0.8526	1
Brugia malayi	nuclear receptor NHR-88	0.0022	0.0322	0.0322
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.0322	0.0354
Loa Loa (eye worm)	transcription factor SMAD2	0.0126	0.5764	0.5764
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.2013	0.2013
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.0322	0.0322
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.0322	0.0322
Schistosoma mansoni	lamin	0.0029	0.0712	0.0812
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1116	0.1116
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0322	0.0354
Schistosoma mansoni	hypothetical protein	0.0017	0.0075	0.0064
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0021	0.0021
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0322	0.0322
Brugia malayi	MH2 domain containing protein	0.0126	0.5764	0.5764
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0712	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0322	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0075	0.0075
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2839	0.3313
Echinococcus granulosus	intermediate filament protein	0.0029	0.0712	0.0812
Loa Loa (eye worm)	TAR-binding protein	0.007	0.2839	0.2839
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.0322	0.0354
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.0322	0.0322
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.0322	0.0354
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0322	0.0354
Onchocerca volvulus		0.0029	0.0712	0.0403
Schistosoma mansoni	hypothetical protein	0.0017	0.0075	0.0064
Echinococcus multilocularis	lamin dm0	0.0029	0.0712	0.0812
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.0322	0.0322
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.0322	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0712	0.0712
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0322	0.0354
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0021	0.0021
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0322	0.0322
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.0322	0.0322
Schistosoma mansoni	hypothetical protein	0.0179	0.8526	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Agonist activity at human LXRbeta expressed in human U2OS cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay	ChEMBL.	19264481
EC50 (binding)	= 0.626 uM	Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay	ChEMBL.	19264481
EC50 (functional)	= 0.813 uM	Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay	ChEMBL.	19264481
EC50 (functional)	= 1.82 uM	Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay	ChEMBL.	19264481

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: CHEMBL495173

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 1004264