TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 455.492 | Formula: C25H20F3NO2S
H donors: 0 H acceptors: 3 LogP: 6.3 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCS(=O)(=O)c1cccc(c1)c1cccc(c1)c1c(C)cnc2c1cccc2C(F)(F)F
InChi: 1S/C25H20F3NO2S/c1-3-32(30,31)20-10-5-8-18(14-20)17-7-4-9-19(13-17)23-16(2)15-29-24-21(23)11-6-12-22(24)25(26,27)28/h4-15H,3H2,1-2H3
InChiKey: JVIDKHNOLQEIJP-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 2	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group H, member 3	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
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

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
Schistosoma mansoni	retinoic acid receptor RXR	0.0022	0.0149	0.1703
Echinococcus granulosus	lamin dm0	0.0028	0.0279	0.0255
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.003	0.0047
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0481	0.0749
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.003	0.0005
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0481	0.0943
Brugia malayi	hypothetical protein	0.0127	0.2412	0.3755
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.0149	0.0124
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.0149	0.0232
Onchocerca volvulus	Huntingtin homolog	0.0127	0.2412	0.3607
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.0149	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0025	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0481	0.0749
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0481	0.6256
Echinococcus multilocularis	survival motor neuron protein 1	0.0245	0.4956	0.4943
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0149	0.0124
Onchocerca volvulus		0.0028	0.0279	0.0208
Onchocerca volvulus		0.0037	0.0481	0.0529
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0699	0.9237
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0699	0.1088
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.0149	0.0232
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.003	0.0005
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0481	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.0149	0.0232
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0481	0.0457
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0699	0.0675
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.0149	0.0232
Brugia malayi	hypothetical protein	0.0313	0.6424	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0149	0.0124
Echinococcus multilocularis	lamin	0.0028	0.0279	0.0255
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0022	0.0149	0.0124
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.0149	0.1703
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.0149	0.0232
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0279	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0481	0.0749
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.0149	0.0124
Schistosoma mansoni	lamin	0.0028	0.0279	0.3489
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.003	0.0005
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0481	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0025	0.0039
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0481	0.0943
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0149	0.0232
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0279	0.0435
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.0149	0.0232
Echinococcus multilocularis	musashi	0.0028	0.0279	0.0255
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0481	0.0943
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0699	0.9237
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.0149	0.0124
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.0149	0.0232
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.0149	0.0124
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0481	0.0457
Echinococcus granulosus	intermediate filament protein	0.0028	0.0279	0.0255
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0481	0.0943
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.0149	0.1703
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0149	0.0124
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0481	0.0943
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.003	0.0047
Brugia malayi	beta-lactamase family protein	0.0037	0.0481	0.0749
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0149	0.0232
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.003	0.0005
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0699	0.0675
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.0149	0.0232
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0481	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.0149	0.0232
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.0149	0.0124
Onchocerca volvulus	Bile acid receptor homolog	0.0207	0.4143	0.6365
Brugia malayi	hypothetical protein	0.0245	0.4956	0.7715
Brugia malayi	hypothetical protein	0.0016	0.0025	0.0039
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.0149	0.1703
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.0149	0.1703
Onchocerca volvulus		0.0313	0.6424	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.0149	0.1703
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0481	1
Toxoplasma gondii	ABC1 family protein	0.0037	0.0481	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0025	0.0039
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0699	0.1088
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0481	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.0149	0.0124
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.0754	0.1174
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0481	0.0749
Leishmania major	hypothetical protein, conserved	0.0037	0.0481	1
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.0149	0.0124
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0481	0.0749
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0481	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0025	0.0039
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.0149	0.0232
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.0149	0.0124
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0238	0.4812	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.0149	0.0124
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0481	0.0943
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0025	0.0039
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0481	0.0943
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0481	0.0943
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0481	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0481	1
Brugia malayi	hypothetical protein	0.0016	0.0025	0.0039
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0149	0.0124
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0699	0.0675
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0699	0.9237
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.0149	0.1703
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4143	0.645
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.0149	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0481	0.0749
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0016	0.0025	0.0039
Onchocerca volvulus		0.005	0.0754	0.0964
Onchocerca volvulus		0.0028	0.0279	0.0208
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.0149	0.0124
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0279	0.3489
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0149	0.0232
Onchocerca volvulus		0.0037	0.0481	0.0529
Echinococcus multilocularis	neuropeptide receptor A26	0.0479	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.0149	0.0232
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.003	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0149	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0149	0.0232
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.0149	0.0232
Schistosoma mansoni	hypothetical protein	0.005	0.0754	1
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0149	0.1703
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.003	0.0005
Echinococcus granulosus	neuropeptide receptor A26	0.0479	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.0149	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0268	0.0418
Schistosoma mansoni	lamin	0.0028	0.0279	0.3489
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0481	0.0749
Brugia malayi	nuclear receptor NHR-88	0.0022	0.0149	0.0232
Echinococcus multilocularis	neuropeptide s receptor	0.0479	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0149	0.0232
Brugia malayi	nuclear hormone receptor	0.0022	0.0149	0.0232
Echinococcus multilocularis	lamin dm0	0.0028	0.0279	0.0255
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.0149	0.0232
Brugia malayi	beta-lactamase	0.0037	0.0481	0.0749
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0149	0.0232
Echinococcus granulosus	survival motor neuron protein 1	0.0245	0.4956	0.4943
Onchocerca volvulus	Huntingtin homolog	0.0127	0.2412	0.3607
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0279	0.0435
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0481	0.6256
Schistosoma mansoni	survival motor neuron protein	0.005	0.0754	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0149	0.0232
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.0149	0.0232
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0481	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0022	0.0149	0.0124
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.003	0.0069
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.0149	0.0232
Brugia malayi	isocitrate dehydrogenase	0.0016	0.003	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0313	0.6424	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0149	0.0232
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0481	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0149	0.0232
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0279	0.0435
Trichomonas vaginalis	esterase, putative	0.0037	0.0481	0.5
Brugia malayi	ecdysteroid receptor	0.0207	0.4143	0.645
Onchocerca volvulus		0.0037	0.0481	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0481	0.0749
Brugia malayi	beta-lactamase family protein	0.0037	0.0481	0.0749
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0025	0.0039
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.0149	0.1703
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0149	0.0232
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.003	0.0005
Echinococcus granulosus	lamin	0.0028	0.0279	0.0255
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.0149	0.1703
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0699	0.0675
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0025	0.0039
Brugia malayi	nuclear receptor RXR	0.0016	0.0025	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2412	0.3755
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0149	0.1703
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0481	0.5
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0481	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0149	0.0232
Schistosoma mansoni	coup transcription factor	0.0022	0.0149	0.1703
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0481	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0149	0.0232
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0481	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.0149	0.1703
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0481	0.5
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0481	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0149	0.0232
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.0149	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0481	0.0749
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0481	0.5
Brugia malayi	steroid hormone receptor	0.0022	0.0149	0.0232
Brugia malayi	intermediate filament protein	0.0028	0.0279	0.0435
Mycobacterium ulcerans	lipase LipD	0.0037	0.0481	0.5
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2412	0.3755
Loa Loa (eye worm)	hypothetical protein	0.0245	0.4956	0.7715

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 67 %	Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay relative to T0901317	ChEMBL.	20382019
Activity (functional)	= 69 %	Upregulation of ABCA1 mRNA level in mouse J774 cells relative to T0901317	ChEMBL.	20382019
Activity (functional)	= 69 %	Increase in triglyceride level in human HepG2 cells relative to T0901317	ChEMBL.	20382019
Activity (functional)	= 108 %	Upregulation of SREB1c mRNA level in human HuH7 cells relative to T0901317	ChEMBL.	20382019
EC50 (functional)	= 190 nM	Upregulation of ABCA1 mRNA level in mouse J774 cells	ChEMBL.	20382019
EC50 (functional)	= 190 nM	Increase in triglyceride level in human HepG2 cells	ChEMBL.	20382019
EC50 (functional)	= 250 nM	Upregulation of SREB1c mRNA level in human HuH7 cells	ChEMBL.	20382019
EC50 (binding)	= 580 nM	Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay	ChEMBL.	20382019
IC50 (binding)	= 5.2 nM	Displacement of [3H]T0901317 from LXRbeta ligand binding domain	ChEMBL.	20382019
IC50 (binding)	= 73 nM	Displacement of [3H]T0901317 from LXRalpha ligand binding domain	ChEMBL.	20382019

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	20382019
Homo sapiens	ChEMBL23	20382019

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: CHEMBL1098832

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 1135872