TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 500.533 | Formula: C26H23F3N2O3S
H donors: 1 H acceptors: 3 LogP: 4.74 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(c1cccn1Cc1ccccc1)O
InChi: 1S/C26H23F3N2O3S/c1-30(35(33,34)23-11-6-3-7-12-23)22-16-14-21(15-17-22)25(32,26(27,28)29)24-13-8-18-31(24)19-20-9-4-2-5-10-20/h2-18,32H,19H2,1H3
InChiKey: NSXAZYXFYXSEQK-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
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

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	Cathepsin L-like precursor	0.0931	0.413	0.413
Loa Loa (eye worm)	hypothetical protein	0.0931	0.413	0.413
Loa Loa (eye worm)	hypothetical protein	0.1961	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1961	1	1
Brugia malayi	cathepsin L precursor	0.0216	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0216	0.005	0.005
Brugia malayi	Cathepsin L-like precursor	0.0641	0.2476	0.2476
Brugia malayi	cathepsin F-like cysteine proteinase	0.029	0.0473	0.0473
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Giardia lamblia	Cathepsin B precursor	0.0756	0.3128	1
Onchocerca volvulus		0.0931	0.413	1
Onchocerca volvulus		0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0506	0.1704	0.4054
Onchocerca volvulus		0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0931	0.413	1
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Plasmodium vivax	vivapain-2	0.0931	0.413	1
Entamoeba histolytica	cysteine proteinase, putative	0.0931	0.413	1
Onchocerca volvulus	Cathepsin L homolog	0.0931	0.413	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0931	0.413	0.41
Brugia malayi	Papain family cysteine protease containing protein	0.0216	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.029	0.0473	0.0473
Loa Loa (eye worm)	cysteine protease	0.0931	0.413	0.413
Giardia lamblia	Cathepsin B precursor	0.0756	0.3128	1
Leishmania major	cathepsin L-like protease	0.0931	0.413	1
Entamoeba histolytica	cysteine proteinase 2	0.0506	0.1704	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0931	0.413	0.41
Giardia lamblia	Cathepsin B precursor	0.0756	0.3128	1
Plasmodium vivax	vivapain-2	0.0931	0.413	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0641	0.2476	0.2438
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Brugia malayi	Cathepsin L-like precursor	0.0931	0.413	0.413
Echinococcus multilocularis	cathepsin L	0.0506	0.1704	0.1662
Entamoeba histolytica	cysteine proteinase 1, putative	0.0506	0.1704	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1961	1	1
Leishmania major	cathepsin L-like protease	0.0931	0.413	1
Loa Loa (eye worm)	hypothetical protein	0.0216	0.005	0.005
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0931	0.413	0.413
Loa Loa (eye worm)	hypothetical protein	0.029	0.0473	0.0473
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0931	0.413	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0641	0.2476	0.2438
Entamoeba histolytica	cysteine proteinase, putative	0.0506	0.1704	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1961	1	1
Echinococcus granulosus	cysteine protease	0.0506	0.1704	0.1662
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0756	0.3128	0.5868
Echinococcus granulosus	cathepsin l1	0.0931	0.413	0.41
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0506	0.1704	0.4054
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0931	0.413	0.41
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0931	0.413	0.41
Brugia malayi	Cathepsin L-like precursor	0.0931	0.413	0.413
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1961	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0506	0.1704	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0641	0.2476	0.2476
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0931	0.413	0.413
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0506	0.1704	0.4054
Toxoplasma gondii	cathepsin CPL	0.0931	0.413	1
Leishmania major	cathepsin L-like protease	0.0931	0.413	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Onchocerca volvulus		0.0931	0.413	1
Brugia malayi	Cathepsin L-like precursor	0.0641	0.2476	0.2476
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Trypanosoma cruzi	cruzipain precursor, putative	0.0931	0.413	0.41
Loa Loa (eye worm)	cathepsin B	0.0756	0.3128	0.3128
Brugia malayi	Papain family cysteine protease containing protein	0.0216	0.005	0.005
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.029	0.0473	0.0473
Plasmodium vivax	vivapain-1	0.0506	0.1704	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0756	0.3128	0.7543
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0931	0.413	0.41
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0931	0.413	0.413
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0641	0.2476	0.5946
Brugia malayi	Papain family cysteine protease containing protein	0.0506	0.1704	0.1704
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0931	0.413	1
Brugia malayi	Papain family cysteine protease containing protein	0.0506	0.1704	0.1704
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Leishmania major	cathepsin L-like protease	0.0931	0.413	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0756	0.3128	0.3093
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0216	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.029	0.0473	0.0473
Trypanosoma cruzi	cysteine peptidase, putative	0.0506	0.1704	0.1662
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0756	0.3128	0.3093
Trypanosoma cruzi	cruzipain precursor, putative	0.029	0.0473	0.0425
Echinococcus granulosus	cathepsin l1	0.0641	0.2476	0.2438
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0216	0.005	0.005
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0216	0.005	0.005
Onchocerca volvulus		0.0931	0.413	1
Brugia malayi	cathepsin L-like precursor	0.0641	0.2476	0.2476
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0641	0.2476	0.5946
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Onchocerca volvulus	Cathepsin L homolog	0.0216	0.005	0.0122
Plasmodium vivax	unspecified product	0.029	0.0473	0.1037
Loa Loa (eye worm)	fibroinase	0.0931	0.413	0.413
Trypanosoma cruzi	cysteine peptidase, putative	0.0931	0.413	0.41
Loa Loa (eye worm)	hypothetical protein	0.0216	0.005	0.005
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Plasmodium vivax	unspecified product	0.0506	0.1704	0.4054
Brugia malayi	cahepsin L-like non-peptiedase homolog	0.0216	0.005	0.005
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0506	0.1704	0.1662
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Loa Loa (eye worm)	hypothetical protein	0.0641	0.2476	0.2476
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.029	0.0473	0.0473
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Leishmania major	cathepsin L-like protease	0.0931	0.413	1
Echinococcus multilocularis	cysteine protease	0.0931	0.413	0.41
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0931	0.413	1
Loa Loa (eye worm)	hypothetical protein	0.0641	0.2476	0.2476
Onchocerca volvulus		0.0216	0.005	0.0122
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0216	0.005	0.005
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0931	0.413	0.41
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0216	0.005	0.005
Echinococcus granulosus	cathepsin b	0.1961	1	1
Entamoeba histolytica	cysteine protease, putative	0.0931	0.413	1
Leishmania major	cysteine peptidase A (CPA)	0.0931	0.413	1
Brugia malayi	Cathepsin L-like precursor	0.029	0.0473	0.0473
Onchocerca volvulus		0.0641	0.2476	0.5995
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Echinococcus multilocularis	cathepsin b	0.1961	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0931	0.413	1
Entamoeba histolytica	cysteine proteinase, putative	0.0641	0.2476	0.5946
Onchocerca volvulus		0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Brugia malayi	cathepsin L-like cysteine proteinase	0.0216	0.005	0.005
Onchocerca volvulus	Cathepsin L homolog	0.0931	0.413	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0506	0.1704	0.1662
Schistosoma mansoni	cathepsin s	0.029	0.0473	0.0425
Entamoeba histolytica	cysteine proteinase, putative	0.0931	0.413	1
Leishmania major	cathepsin L-like protease	0.0931	0.413	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0506	0.1704	0.1662
Brugia malayi	Papain family cysteine protease containing protein	0.0931	0.413	0.413
Onchocerca volvulus	Cathepsin F homolog	0.0931	0.413	1
Brugia malayi	fibroinase precursor	0.0216	0.005	0.005
Echinococcus multilocularis	cathepsin b	0.1961	1	1
Brugia malayi	Cathepsin L-like precursor	0.0931	0.413	0.413
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0931	0.413	0.41
Echinococcus granulosus	cathepsin L	0.0506	0.1704	0.1662
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1961	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0506	0.1704	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0931	0.413	1
Entamoeba histolytica	cysteine protease, putative	0.0506	0.1704	0.4054
Brugia malayi	Papain family cysteine protease containing protein	0.0216	0.005	0.005
Plasmodium vivax	vivapain-3	0.0506	0.1704	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.0506	0.1704	0.1662
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Loa Loa (eye worm)	hypothetical protein	0.0216	0.005	0.005
Echinococcus granulosus	cathepsin L cysteine protease	0.0506	0.1704	0.1662
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0931	0.413	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0931	0.413	0.41
Brugia malayi	Cathepsin L-like precursor	0.0931	0.413	0.413
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0931	0.413	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0641	0.2476	0.2476
Loa Loa (eye worm)	ctsf protein	0.0931	0.413	0.413
Brugia malayi	cathepsin F-like cysteine proteinase	0.0216	0.005	0.005
Echinococcus multilocularis	cathepsin L cysteine protease	0.0931	0.413	0.41
Onchocerca volvulus		0.0931	0.413	1
Leishmania major	cathepsin L-like protease	0.0931	0.413	1
Entamoeba histolytica	cysteine proteinase, putative	0.0506	0.1704	0.4054
Toxoplasma gondii	cathepsin B	0.0756	0.3128	0.7543
Echinococcus granulosus	cathepsin b	0.1961	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0931	0.413	1
Echinococcus multilocularis	cysteine protease	0.0931	0.413	0.41
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Trypanosoma cruzi	cysteine peptidase, putative	0.029	0.0473	0.0425
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0506	0.1704	0.1662
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0931	0.413	0.41
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0931	0.413	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0506	0.1704	0.1662
Schistosoma mansoni	cathepsin F (C01 family)	0.0931	0.413	0.41
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0931	0.413	1
Loa Loa (eye worm)	hypothetical protein	0.0216	0.005	0.005
Trypanosoma cruzi	cysteine protease, putative	0.0506	0.1704	0.1662
Leishmania major	cathepsin L-like protease	0.0931	0.413	1
Loa Loa (eye worm)	hypothetical protein	0.0216	0.005	0.005

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antagonist activity at human LXRbeta-LBD expressed in HEK293 cells co-expressing GAL4-DBD assessed as inhibition of luciferase activity by beta-galactosidase reporter gene assay	ChEMBL.	22406115
IC50 (binding)	= 0.8 uM	Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assay	ChEMBL.	22406115
IC50 (binding)	= 0.8 uM	Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRbeta by scintillation proximity assay	ChEMBL.	22406115

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: CHEMBL2012762

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 1633517