TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.442 | Formula: C22H17F3N2O3S
H donors: 0 H acceptors: 3 LogP: 5.47 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nc2n(c1c1cccc(c1)Oc1cccc(c1)S(=O)(=O)C)cccc2C(F)(F)F
InChi: 1S/C22H17F3N2O3S/c1-14-20(27-11-5-10-19(21(27)26-14)22(23,24)25)15-6-3-7-16(12-15)30-17-8-4-9-18(13-17)31(2,28)29/h3-13H,1-2H3
InChiKey: FSSRGWRMAQZYCP-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
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
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.0231	0.2371
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0696	0.7157
Loa Loa (eye worm)	hypothetical protein	0.004	0.0973	0.1117
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0231	0.2371
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0231	0.0265
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0231	0.0265
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.0231	0.0265
Onchocerca volvulus		0.0033	0.0696	0.0476
Mycobacterium ulcerans	lipase LipD	0.004	0.0973	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.0231	0.0265
Mycobacterium ulcerans	beta-lactamase	0.004	0.0973	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.0231	0.0265
Mycobacterium leprae	Probable lipase LipE	0.004	0.0973	0.5
Brugia malayi	beta-lactamase family protein	0.004	0.0973	0.1117
Loa Loa (eye worm)	hypothetical protein	0.004	0.0973	0.1117
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0973	1
Onchocerca volvulus	Bile acid receptor homolog	0.0207	0.7647	0.7591
Brugia malayi	beta-lactamase family protein	0.004	0.0973	0.1117
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.472	0.542
Brugia malayi	Pre-SET motif family protein	0.0234	0.8708	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.0231	0.2371
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.0231	0.2371
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0231	0.0265
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.0231	0.0265
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.0231	0.0265
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.0231	0.2371
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.0231	0.2371
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0231	0.0265
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0973	0.5
Onchocerca volvulus		0.004	0.0973	0.0759
Loa Loa (eye worm)	beta-lactamase	0.004	0.0973	0.1117
Brugia malayi	steroid hormone receptor	0.0022	0.0231	0.0265
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0973	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.0231	0.2371
Loa Loa (eye worm)	hypothetical protein	0.004	0.0973	0.1117
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.0231	0.2371
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0696	0.7157
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0696	0.0799
Loa Loa (eye worm)	hypothetical protein	0.0207	0.7647	0.8782
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.0231	0.2371
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0022	0.0231	0.2371
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.0231	0.2371
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0258	0.9692	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0231	0.0265
Onchocerca volvulus		0.004	0.0973	0.0759
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0973	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0973	1
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.0231	0.2371
Brugia malayi	ecdysteroid receptor	0.0207	0.7647	0.8782
Loa Loa (eye worm)	hypothetical protein	0.004	0.0973	0.1117
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0231	0.0265
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.0231	0.0265
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0973	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0973	0.1117
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0231	0.0265
Toxoplasma gondii	ABC1 family protein	0.004	0.0973	1
Brugia malayi	nuclear hormone receptor	0.0022	0.0231	0.0265
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0973	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.0231	0.0265
Onchocerca volvulus		0.004	0.0973	0.0759
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0231	0.2371
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.0231	0.0265
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.0231	0.2371
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.0231	0.0265
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0696	0.7157
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0231	0.2371
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.0231	0.0265
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0231	0.2371
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0973	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.0231	0.0265
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0231	0.0265
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0973	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.0231	0.0265
Loa Loa (eye worm)	hypothetical protein	0.004	0.0973	0.1117
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0231	0.0265
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0231	0.2371
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0973	0.1117
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0973	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0647	0.6649
Schistosoma mansoni	coup transcription factor	0.0022	0.0231	0.2371
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.0231	0.0265
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.0231	0.2371
Trichomonas vaginalis	set domain proteins, putative	0.0266	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0231	0.0265
Brugia malayi	beta-lactamase	0.004	0.0973	0.1117
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.0231	0.2371
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.0231	0.0265
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.0231	0.2371
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0696	0.7157
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0231	0.0265
Leishmania major	hypothetical protein, conserved	0.004	0.0973	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0022	0.0231	0.2371
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0973	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.8708	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0696	0.7157
Brugia malayi	MH2 domain containing protein	0.0134	0.472	0.542
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0022	0.0231	0.2371
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.0231	0.0265
Mycobacterium ulcerans	hypothetical protein	0.004	0.0973	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0696	0.7157
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.0231	0.2371
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.0231	0.0265
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.0231	0.2371
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0696	0.7157
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.0231	0.0265
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.0231	0.2371
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0231	0.2371
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.0231	0.2371
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.0231	0.2371
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0231	0.0265
Brugia malayi	nuclear receptor NHR-88	0.0022	0.0231	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0231	0.0265
Brugia malayi	Pre-SET motif family protein	0.0033	0.0696	0.0799
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.0231	0.2371
Loa Loa (eye worm)	hypothetical protein	0.004	0.0973	0.1117
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.472	0.542
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0231	0.0265
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.0231	0.2371

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 4667 ng.hr/ml	AUC (0 to last) in C57 mouse at 10 mg/kg, po	ChEMBL.	20005711
Cmax (ADMET)	= 1136 ng/ml	Cmax in C57 mouse at 10 mg/kg, po	ChEMBL.	20005711
EC50 (functional)	= 0.072 uM	Increase in cellular triglyceride level in human HepG2 cells	ChEMBL.	20005711
EC50 (functional)	= 0.125 uM	Induction of ABCA1 mRNA upregulation in human THP1 cells	ChEMBL.	20005711
EC50 (functional)	= 0.84 uM	Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay	ChEMBL.	20005711
EC50 (functional)	= 2.54 uM	Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay	ChEMBL.	20005711
Efficacy (functional)	= 8 %	Increase in cellular triglyceride level in human HepG2 cells relative to T0901317	ChEMBL.	20005711
Efficacy (functional)	= 25 %	Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay relative to T0901317	ChEMBL.	20005711
Efficacy (functional)	= 37 %	Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay relative to T0901317	ChEMBL.	20005711
Efficacy (functional)	= 99 %	Induction of ABCA1 mRNA upregulation in human THP1 cells relative to T0901317	ChEMBL.	20005711
IC50 (binding)	= 49 nM	Displacement of [3H]T0901317 from human recombinant LXRalpha LBD	ChEMBL.	20005711
IC50 (binding)	= 799 nM	Displacement of [3H]T0901317 from human recombinant LXRbeta LBD	ChEMBL.	20005711
T1/2 (ADMET)	= 4.5 hr	Half life in C57 mouse at 10 mg/kg, po	ChEMBL.	20005711
Tmax (ADMET)	= 0.25 hr	Tmax in C57 mouse at 10 mg/kg, po	ChEMBL.	20005711

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20005711

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: CHEMBL605314

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 1107485