TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.465 | Formula: C24H18F3NO2S
H donors: 0 H acceptors: 3 LogP: 5.93 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cnc2c(c1c1cccc(c1)c1ccc(cc1)S(=O)(=O)C)cccc2C(F)(F)F
InChi: 1S/C24H18F3NO2S/c1-15-14-28-23-20(7-4-8-21(23)24(25,26)27)22(15)18-6-3-5-17(13-18)16-9-11-19(12-10-16)31(2,29)30/h3-14H,1-2H3
InChiKey: AWHRFIKOWGDBRL-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
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	histone lysine methyltransferase setb	0.0031	0.0243	0.5506
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0032	0.0263	0.5954
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0133	0.0529
Loa Loa (eye worm)	steroid hormone receptor	0.0032	0.0263	0.1044
Brugia malayi	Augmenter of liver regeneration	0.0035	0.0299	0.1187
Brugia malayi	steroid hormone receptor	0.0032	0.0263	0.1044
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0442	0.0442
Schistosoma mansoni	thyroid hormone receptor	0.0032	0.0263	0.5954
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0243	0.5506
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0263	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0263	0.1044
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0032	0.0263	0.0263
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0263	0.1044
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0032	0.0263	0.1044
Toxoplasma gondii	Erv1 / Alr family protein	0.0035	0.0299	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0032	0.0263	0.5954
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0213	0.247	0.9808
Brugia malayi	photoreceptor-specific nuclear receptor	0.0032	0.0263	0.1044
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0032	0.0263	0.5954
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0032	0.0263	0.5954
Trichomonas vaginalis	set domain proteins, putative	0.0243	0.2829	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0442	0.1754
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0032	0.0263	0.1044
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0035	0.0299	0.0299
Echinococcus granulosus	ecdysone induced protein 78C	0.0032	0.0263	0.5954
Brugia malayi	ecdysteroid receptor	0.0217	0.2519	1
Echinococcus granulosus	FTZ F1 alpha	0.0032	0.0263	0.5954
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0263	0.1044
Brugia malayi	nuclear receptor RXR	0.0022	0.0133	0.0529
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0032	0.0263	0.1044
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0032	0.0263	0.5954
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0032	0.0263	0.0263
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0263	0.1044
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0133	0.0529
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0032	0.0263	0.1044
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0022	0.0133	0.3019
Brugia malayi	hypothetical protein	0.0022	0.0133	0.0529
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0032	0.0263	0.1044
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0032	0.0263	0.0263
Loa Loa (eye worm)	hepatopoietin HPO2	0.0035	0.0299	0.1187
Brugia malayi	Pre-SET motif family protein	0.0031	0.0243	0.0966
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0032	0.0263	0.0263
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0032	0.0263	0.0263
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0032	0.0263	0.1044
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0035	0.0299	0.6766
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0032	0.0263	0.5954
Onchocerca volvulus	Bile acid receptor homolog	0.0217	0.2519	0.8901
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0243	0.5506
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0133	0.0529
Onchocerca volvulus	Protein ultraspiracle homolog	0.0032	0.0263	0.093
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0022	0.0133	0.0133
Brugia malayi	Pre-SET motif family protein	0.0213	0.247	0.9808
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0032	0.0263	0.1044
Onchocerca volvulus		0.0031	0.0243	0.086
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.0133	0.3019
Onchocerca volvulus		0.0243	0.2829	1
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0035	0.0299	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0032	0.0263	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0263	0.1044
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0032	0.0263	0.1044
Schistosoma mansoni	thyroid hormone receptor	0.0032	0.0263	0.5954
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0032	0.0263	0.1044
Brugia malayi	nuclear receptor NHR-88	0.0032	0.0263	0.1044
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0442	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0032	0.0263	0.0263
Brugia malayi	Nuclear hormone receptor-like 1	0.0032	0.0263	0.1044
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0032	0.0263	0.1044
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0243	0.5506
Brugia malayi	hypothetical protein	0.0022	0.0133	0.0529
Brugia malayi	nuclear hormone receptor	0.0032	0.0263	0.1044
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0032	0.0263	0.1044
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0032	0.0263	0.5954
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0022	0.0133	0.3019
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0035	0.0299	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0442	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0032	0.0263	0.1044
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0032	0.0263	0.1044
Echinococcus multilocularis	ecdysone induced protein 78C	0.0032	0.0263	0.0263
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0243	0.0243
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0032	0.0263	0.5954
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0133	0.0529
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0032	0.0263	0.5954
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0032	0.0263	0.5954
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0035	0.0299	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0442	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0133	0.0529
Leishmania major	hypothetical protein, conserved	0.0035	0.0299	0.5
Loa Loa (eye worm)	hypothetical protein	0.0217	0.2519	1
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0035	0.0299	0.5
Onchocerca volvulus		0.0032	0.0263	0.093
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0032	0.0263	0.5954
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0032	0.0263	0.093
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0032	0.0263	0.5954
Schistosoma mansoni	retinoic acid receptor RXR	0.0032	0.0263	0.5954
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0442	0.0442
Echinococcus multilocularis	FTZ F1 alpha	0.0032	0.0263	0.0263
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0442	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0133	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0133	0.0529
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0243	0.0243
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0032	0.0263	0.0263
Brugia malayi	Steroid receptor seven-up type 2	0.0032	0.0263	0.1044
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0032	0.0263	0.5954
Toxoplasma gondii	Erv1 / Alr family protein	0.0035	0.0299	1
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0035	0.0299	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0032	0.0263	0.1044
Schistosoma mansoni	RAR-like nuclear receptor	0.0032	0.0263	0.5954
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0032	0.0263	0.5954
Schistosoma mansoni	coup transcription factor	0.0032	0.0263	0.5954
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0243	0.5506
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0243	0.0966
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.023	0.5196
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0032	0.0263	0.1044
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0035	0.0299	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0032	0.0263	0.5954
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0032	0.0263	0.1044
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0442	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0032	0.0263	0.1044
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0032	0.0263	0.1044
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0022	0.0133	0.0529
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0442	0.1754
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0263	0.1044
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0032	0.0263	0.1044

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)		Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay	ChEMBL.	20382019
IC50 (binding)	= 355 nM	Displacement of [3H]T0901317 from LXRbeta ligand binding domain	ChEMBL.	20382019
IC50 (binding)	> 1000 nM	Displacement of [3H]T0901317 from LXRalpha ligand binding domain	ChEMBL.	20382019

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: CHEMBL1094742

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 1136305