TDR Targets

Basic information

Technical information

TDR Targets ID: 832539
Name: 4-phenylsulfonyl-5-propan-2-ylsulfonyl-2-thio phen-2-yl-1,3-oxazole
MW: 397.489 | Formula: C16H15NO5S3
H donors: 0 H acceptors: 5 LogP: 3.22 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(S(=O)(=O)c1oc(nc1S(=O)(=O)c1ccccc1)c1cccs1)C
InChi: 1S/C16H15NO5S3/c1-11(2)24(18,19)16-15(17-14(22-16)13-9-6-10-23-13)25(20,21)12-7-4-3-5-8-12/h3-11H,1-2H3
InChiKey: IKBCUTIIQSZOAE-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

5-isopropylsulfonyl-4-phenylsulfonyl-2-(2-thienyl)oxazole

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	vitamin D (1,25- dihydroxyvitamin D3) receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	steroid hormone receptor	vitamin D (1,25- dihydroxyvitamin D3) receptor	427 aa	416 aa	24.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0022	0.1623	0.1623
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1623	0.1623
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1623	0.1247
Onchocerca volvulus	Cathepsin L homolog	0.0022	0.1623	0.1623
Loa Loa (eye worm)	hypothetical protein	0.0015	0.043	0.043
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Brugia malayi	Cytochrome P450 family protein	0.0027	0.233	0.233
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1623	0.1623
Brugia malayi	Cathepsin L-like precursor	0.0015	0.043	0.043
Onchocerca volvulus	Cathepsin F homolog	0.0022	0.1623	0.1623
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1623	0.1247
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0074	1	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0074	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Loa Loa (eye worm)	hypothetical protein	0.0015	0.043	0.043
Onchocerca volvulus	Cathepsin L homolog	0.0022	0.1623	0.1623
Echinococcus multilocularis		0.0018	0.0901	0.0901
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0074	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.1623	0.1623
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0022	0.1623	0.1623
Brugia malayi	Cytochrome P450 family protein	0.0027	0.233	0.233
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1623	0.1247
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.1623	0.1247
Onchocerca volvulus		0.0022	0.1623	0.1623
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0901	0.0901
Echinococcus granulosus	cathepsin l1	0.0015	0.043	0.043
Leishmania major	cathepsin L-like protease	0.0022	0.1623	0.0794
Brugia malayi	Cathepsin L-like precursor	0.0015	0.043	0.043
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.1623	0.1247
Onchocerca volvulus		0.0022	0.1623	0.1623
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1623	0.1247
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Brugia malayi	cathepsin L-like precursor	0.0015	0.043	0.043
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Echinococcus multilocularis	cysteine protease	0.0022	0.1623	0.1623
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1623	0.1623
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0074	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.1623	0.1247
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0022	0.1623	0.1623
Trypanosoma cruzi	cytochrome P450, putative	0.0027	0.233	0.1985
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.1623	0.1247
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.233	0.233
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Treponema pallidum	ATP-dependent RNA helicase	0.0074	1	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0018	0.0901	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Loa Loa (eye worm)	cytochrome P450	0.0018	0.0901	0.0901
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0074	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.1623	0.1247
Leishmania major	cathepsin L-like protease	0.0022	0.1623	0.0794
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0022	0.1623	0.1623
Leishmania major	cathepsin L-like protease	0.0022	0.1623	0.0794
Loa Loa (eye worm)	hypothetical protein	0.0015	0.043	0.043
Toxoplasma gondii	cathepsin CPL	0.0022	0.1623	0.0794
Onchocerca volvulus		0.0022	0.1623	0.1623
Echinococcus granulosus	cytochrome P450 2K1	0.0018	0.0901	0.0901
Onchocerca volvulus		0.0022	0.1623	0.1623
Leishmania major	cathepsin L-like protease	0.0022	0.1623	0.0794
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Trypanosoma cruzi	cytochrome P450, putative	0.0027	0.233	0.1985
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1623	0.1623
Leishmania major	cathepsin L-like protease	0.0022	0.1623	0.0794
Schistosoma mansoni	cytochrome P450	0.0018	0.0901	0.0901
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0074	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.1623	0.1247
Onchocerca volvulus		0.0015	0.043	0.043
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0074	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.233	0.233
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0074	1	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0074	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.1623	0.1247
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0018	0.0901	0.0491
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Onchocerca volvulus		0.0022	0.1623	0.1623
Schistosoma mansoni	hypothetical protein	0.0018	0.0901	0.0901
Leishmania major	cathepsin L-like protease	0.0022	0.1623	0.0794
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1623	0.1247
Loa Loa (eye worm)	cytochrome P450 family protein	0.0056	0.7125	0.7125
Leishmania major	cysteine peptidase A (CPA)	0.0022	0.1623	0.0794
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0018	0.0901	0.0491
Echinococcus granulosus	cathepsin l1	0.0022	0.1623	0.1623
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Plasmodium vivax	RNA helicase-1, putative	0.0074	1	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0074	1	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.0074	1	1
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0074	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0022	0.1623	0.1623
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0074	1	1
Entamoeba histolytica	cysteine protease, putative	0.0022	0.1623	0.1247
Loa Loa (eye worm)	cysteine protease	0.0022	0.1623	0.1623
Leishmania major	cathepsin L-like protease	0.0022	0.1623	0.0794
Leishmania major	cytochrome p450-like protein	0.0027	0.233	0.157
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0027	0.233	1
Brugia malayi	Cytochrome P450 family protein	0.0056	0.7125	0.7125
Trypanosoma cruzi	cruzipain precursor, putative	0.0022	0.1623	0.1247
Leishmania major	eukaryotic initiation factor 4a, putative	0.0074	1	1
Onchocerca volvulus		0.0022	0.1623	0.1623
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1623	0.1247
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0074	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1623	0.1247
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.1623	0.1247
Loa Loa (eye worm)	fibroinase	0.0022	0.1623	0.1623
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1623	0.1247
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.1623	0.1623
Loa Loa (eye worm)	CYP4Cod1	0.0027	0.233	0.233
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.1623	0.1623
Leishmania major	cathepsin L-like protease	0.0022	0.1623	0.0794
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.1623	0.0794
Trypanosoma brucei	cytochrome P450, putative	0.0027	0.233	0.157
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0022	0.1623	0.1623
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1623	0.1623
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0018	0.0901	0.0491
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1623	0.1623
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0022	0.1623	0.1623
Loa Loa (eye worm)	hypothetical protein	0.0022	0.1623	0.1623
Loa Loa (eye worm)	ctsf protein	0.0022	0.1623	0.1623
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1623	0.1247
Mycobacterium leprae	putative cytochrome p450	0.0018	0.0901	0.5
Brugia malayi	cytochrome P450	0.0018	0.0901	0.0901
Loa Loa (eye worm)	hypothetical protein	0.0074	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0015	0.043	0.043
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0074	1	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0022	0.1623	0.1623
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0074	1	1
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0074	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0015	0.043	0.043
Echinococcus multilocularis	cathepsin L cysteine protease	0.0022	0.1623	0.1623
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0074	1	1
Echinococcus multilocularis	cysteine protease	0.0022	0.1623	0.1623
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0074	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1623	0.1247

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.6 uM	Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay	ChEMBL.	22563729
IC50 (binding)	= 22.3 uM	Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay	ChEMBL.	22563729
LD50 (ADMET)	= 7.7 uM	Cytotoxicity against human HEK293T cells assessed as cell viability by Celltiter-Glo assay	ChEMBL.	22563729

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: CHEMBL2070844
Search by Saint Jude

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 832539