TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.522 | Formula: C25H23F3N2O3S
H donors: 0 H acceptors: 3 LogP: 6.78 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1nc2n(c1c1cccc(c1)Oc1cccc(c1)S(=O)(=O)C)cccc2C(F)(F)F)(C)C
InChi: 1S/C25H23F3N2O3S/c1-24(2,3)22-21(30-13-7-12-20(23(30)29-22)25(26,27)28)16-8-5-9-17(14-16)33-18-10-6-11-19(15-18)34(4,31)32/h5-15H,1-4H3
InChiKey: LAHPLBHKJGGIEF-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

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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134445	All targets in OG5_134445
Brugia malayi	ecdysteroid receptor	Get druggable targets OG5_134445	All targets in OG5_134445
Onchocerca volvulus	Bile acid receptor homolog	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 receptor NHR-88	0.0032	0.0748	0.0748
Brugia malayi	photoreceptor-specific nuclear receptor	0.0032	0.0748	0.0748
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0081	0.3192	0.4342
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0032	0.0748	0.0748
Schistosoma mansoni	nuclear hormone receptor	0.0032	0.0748	0.1018
Loa Loa (eye worm)	RNA binding protein	0.007	0.2608	0.2608
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0032	0.0748	0.0748
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0032	0.0748	0.0748
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0214	0.0214
Brugia malayi	hypothetical protein	0.0022	0.0214	0.0214
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0032	0.0748	0.0748
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1495	0.2033
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1495	0.2033
Brugia malayi	TAR-binding protein	0.007	0.2608	0.2608
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2608	0.3547
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.0214	0.0292
Brugia malayi	Nuclear hormone receptor-like 1	0.0032	0.0748	0.0748
Brugia malayi	Steroid receptor seven-up type 2	0.0032	0.0748	0.0748
Schistosoma mansoni	hypothetical protein	0.0081	0.3192	0.4342
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0022	0.0214	0.0292
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0032	0.0748	0.1018
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0051	0.1678	0.2282
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0032	0.0748	0.0748
Brugia malayi	steroid hormone receptor	0.0032	0.0748	0.0748
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0022	0.0214	0.0214
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0032	0.0748	0.0748
Onchocerca volvulus	Bile acid receptor homolog	0.0218	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0032	0.0748	0.1018
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.2608	0.2608
Schistosoma mansoni	hypothetical protein	0.011	0.4631	0.6299
Entamoeba histolytica	hypothetical protein	0.0081	0.3192	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0081	0.3192	0.4342
Loa Loa (eye worm)	hypothetical protein	0.0149	0.659	0.659
Entamoeba histolytica	hypothetical protein	0.0081	0.3192	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0032	0.0748	0.0748
Schistosoma mansoni	retinoic acid receptor RXR	0.0032	0.0748	0.1018
Echinococcus multilocularis	muscleblind protein	0.0149	0.659	0.8963
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0017	0	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0051	0.1678	0.1678
Echinococcus multilocularis	GPCR, family 2	0.0051	0.1678	0.2282
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0214	0.0214
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0032	0.0748	0.0748
Echinococcus multilocularis	ecdysone induced protein 78C	0.0032	0.0748	0.1018
Schistosoma mansoni	hypothetical protein	0.0165	0.7352	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0032	0.0748	0.1018
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0032	0.0748	0.0748
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0032	0.0748	0.1018
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2608	0.3547
Schistosoma mansoni	RAR-like nuclear receptor	0.0032	0.0748	0.1018
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0051	0.1678	0.2282
Brugia malayi	Muscleblind-like protein	0.0149	0.659	0.659
Echinococcus granulosus	FTZ F1 alpha	0.0032	0.0748	0.1018
Echinococcus granulosus	tar DNA binding protein	0.007	0.2608	0.3547
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2608	0.3547
Loa Loa (eye worm)	hypothetical protein	0.011	0.4631	0.4631
Echinococcus multilocularis	geminin	0.0165	0.7352	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0032	0.0748	0.1018
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0032	0.0748	0.1018
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0032	0.0748	0.1018
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1495	0.2033
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1495	0.2033
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0032	0.0748	0.1018
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0032	0.0748	0.1018
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0032	0.0748	0.1018
Schistosoma mansoni	thyroid hormone receptor	0.0032	0.0748	0.1018
Echinococcus multilocularis	tar DNA binding protein	0.007	0.2608	0.3547
Brugia malayi	RNA binding protein	0.007	0.2608	0.2608
Echinococcus granulosus	muscleblind protein	0.0149	0.659	0.8963
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1495	0.2033
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0032	0.0748	0.0748
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0032	0.0748	0.1018
Schistosoma mansoni	hypothetical protein	0.0165	0.7352	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0022	0.0214	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0748	0.0748
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0032	0.0748	0.0748
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1678	0.1678
Loa Loa (eye worm)	steroid hormone receptor	0.0032	0.0748	0.0748
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0032	0.0748	0.1018
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0032	0.0748	0.0748
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0032	0.0748	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0748	0.0748
Schistosoma mansoni	hypothetical protein	0.0051	0.1678	0.2282
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0032	0.0748	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0748	0.0748
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0051	0.1678	0.1678
Echinococcus granulosus	geminin	0.0165	0.7352	1
Loa Loa (eye worm)	hypothetical protein	0.0161	0.7175	0.7175
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2608	0.3547
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0032	0.0748	0.1018
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0017	0	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0161	0.7175	0.7175
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0748	0.0748
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0051	0.1678	0.2282
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0022	0.0214	0.0292
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0032	0.0748	0.0748
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0032	0.0748	0.1018
Schistosoma mansoni	thyroid hormone receptor	0.0032	0.0748	0.1018
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0032	0.0748	0.0748
Brugia malayi	nuclear receptor RXR	0.0022	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0214	0.0214
Schistosoma mansoni	coup transcription factor	0.0032	0.0748	0.1018
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0032	0.0748	0.1018
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1495	0.1495
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0032	0.0748	0.0748
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.2608	0.2608
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0032	0.0748	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0214	0.0214
Loa Loa (eye worm)	TAR-binding protein	0.007	0.2608	0.2608
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0032	0.0748	0.0748
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0032	0.0748	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0748	0.0748
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1495	0.1495
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0051	0.1678	0.2282
Echinococcus granulosus	GPCR family 2	0.0051	0.1678	0.2282
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0161	0.7175	0.7175
Schistosoma mansoni	transcription factor LCR-F1	0.0081	0.3192	0.4342
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1495	0.2033
Loa Loa (eye worm)	hypothetical protein	0.0218	1	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0	0.5
Schistosoma mansoni	hypothetical protein	0.0051	0.1678	0.2282
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0748	0.0748
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0748	0.0748
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0017	0	0.5
Schistosoma mansoni	hypothetical protein	0.0051	0.1678	0.2282
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0214	0.0214
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0032	0.0748	0.1018
Echinococcus multilocularis	muscleblind protein 1	0.0149	0.659	0.8963
Brugia malayi	latrophilin 2 splice variant baaae	0.011	0.4631	0.4631
Echinococcus multilocularis	FTZ F1 alpha	0.0032	0.0748	0.1018
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0032	0.0748	0.0748
Brugia malayi	hypothetical protein	0.0081	0.3192	0.3192
Entamoeba histolytica	hypothetical protein	0.0081	0.3192	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0051	0.1678	0.1678
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0017	0	0.5
Schistosoma mansoni	hypothetical protein	0.0051	0.1678	0.2282
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0032	0.0748	0.0748
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0032	0.0748	0.1018
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0032	0.0748	0.1018
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0032	0.0748	0.0748
Entamoeba histolytica	hypothetical protein	0.0081	0.3192	0.5
Brugia malayi	hypothetical protein	0.0022	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0149	0.659	0.659
Brugia malayi	nuclear hormone receptor	0.0032	0.0748	0.0748
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1495	0.2033
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2608	0.3547
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0161	0.7175	0.7175
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0032	0.0748	0.0748

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.71 uM	Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay	ChEMBL.	20005711
EC50 (functional)	= 2.18 uM	Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay	ChEMBL.	20005711
Efficacy (functional)	= 55 %	Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay relative to T0901317	ChEMBL.	20005711
Efficacy (functional)	= 71 %	Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay relative to T0901317	ChEMBL.	20005711
IC50 (binding)	= 6.5 nM	Displacement of [3H]T0901317 from human recombinant LXRalpha LBD	ChEMBL.	20005711
IC50 (binding)	= 222 nM	Displacement of [3H]T0901317 from human recombinant LXRbeta LBD	ChEMBL.	20005711

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: CHEMBL611467

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 1104323