TDR Targets

Basic information

Technical information

TDR Targets ID: 1188804
Name: (5S)-5-methyl-2-methylsulfanyl-5-phenyl-3-(ph enylamino)imidazol-4-one
MW: 311.401 | Formula: C17H17N3OS
H donors: 1 H acceptors: 1 LogP: 4.09 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CSC1=N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1
InChi: 1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1
InChiKey: LMVPQMGRYSRMIW-KRWDZBQOSA-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

(5S)-5-methyl-2-(methylthio)-5-phenyl-3-(phenylamino)-4-imidazolone
(5S)-5-methyl-2-(methylthio)-5-phenyl-3-(phenylamino)imidazol-4-one
161326-34-7
33965_RIEDEL
NCGC00164263-01
(S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one
(5S)-3-anilino-5-methyl-2-(methylthio)-5-phenyl-3,5-dihydro-4H-imidazol-4-one
Fenamidone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Rattus norvegicus	Nuclear receptor subfamily 1 group I member 2	Starlite/ChEMBL	No references
Homo sapiens	nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor)	Starlite/ChEMBL	No references
Homo sapiens	androgen receptor	Starlite/ChEMBL	No 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	Nuclear hormone receptor E75	Nuclear receptor subfamily 1 group I member 2	431 aa	359 aa	22.0 %
Loa Loa (eye worm)	hypothetical protein	Nuclear receptor subfamily 1 group I member 2	431 aa	378 aa	25.4 %
Onchocerca volvulus		Nuclear receptor subfamily 1 group I member 2	431 aa	379 aa	24.5 %
Onchocerca volvulus		Nuclear receptor subfamily 1 group I member 2	431 aa	390 aa	24.6 %
Schistosoma japonicum	Probable nuclear hormone receptor HR3, putative	Nuclear receptor subfamily 1 group I member 2	431 aa	487 aa	24.4 %
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	Nuclear receptor subfamily 1 group I member 2	431 aa	440 aa	23.0 %
Onchocerca volvulus	C-mannosyltransferase dpy-19 homolog	Nuclear receptor subfamily 1 group I member 2	431 aa	397 aa	29.2 %
Brugia malayi	photoreceptor-specific nuclear receptor	Nuclear receptor subfamily 1 group I member 2	431 aa	378 aa	25.1 %
Onchocerca volvulus		Nuclear receptor subfamily 1 group I member 2	431 aa	424 aa	24.1 %
Echinococcus multilocularis	ecdysone induced protein 78C	Nuclear receptor subfamily 1 group I member 2	431 aa	348 aa	28.2 %
Loa Loa (eye worm)	hypothetical protein	Nuclear receptor subfamily 1 group I member 2	431 aa	417 aa	24.0 %
Loa Loa (eye worm)	hypothetical protein	Nuclear receptor subfamily 1 group I member 2	431 aa	381 aa	26.2 %
Brugia malayi	nuclear hormone receptor	Nuclear receptor subfamily 1 group I member 2	431 aa	394 aa	26.4 %
Loa Loa (eye worm)	hypothetical protein	Nuclear receptor subfamily 1 group I member 2	431 aa	400 aa	29.8 %
Echinococcus granulosus	ecdysone induced protein 78C	Nuclear receptor subfamily 1 group I member 2	431 aa	348 aa	28.2 %
Brugia malayi	ecdysteroid receptor	Nuclear receptor subfamily 1 group I member 2	431 aa	394 aa	26.9 %
Schistosoma mansoni	retinoic acid receptor RXR	Nuclear receptor subfamily 1 group I member 2	431 aa	412 aa	25.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0047	0.0088
Brugia malayi	photoreceptor-specific nuclear receptor	0.0031	0.5289	0.5289
Brugia malayi	hypothetical protein	0.0016	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0031	0.5289	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0031	0.5289	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.5289	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0047	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0047	0.0088
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0031	0.5289	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.5289	0.5289
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.5289	0.5289
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0031	0.5289	0.5267
Loa Loa (eye worm)	hypothetical protein	0.0029	0.4849	0.9168
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0031	0.5289	0.5267
Brugia malayi	nuclear receptor RXR	0.0016	0.0047	0.0047
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0031	0.5289	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.5289	0.5267
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0031	0.5289	0.5289
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0031	0.5289	1
Echinococcus granulosus	FTZ F1 alpha	0.0031	0.5289	0.5267
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0031	0.5289	0.5267
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0031	0.5289	1
Onchocerca volvulus	Bile acid receptor homolog	0.0031	0.5289	1
Schistosoma mansoni	coup transcription factor	0.0031	0.5289	0.5267
Brugia malayi	ecdysteroid receptor	0.0031	0.5289	0.5289
Brugia malayi	intermediate filament protein	0.003	0.5048	0.5048
Schistosoma mansoni	intermediate filament proteins	0.003	0.5048	0.5025
Brugia malayi	nuclear hormone receptor	0.0031	0.5289	0.5289
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0031	0.5289	0.5267
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0031	0.5289	0.5289
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0031	0.5289	0.5267
Echinococcus multilocularis	FTZ F1 alpha	0.0031	0.5289	0.5267
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0031	0.5289	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0031	0.5289	0.5267
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0031	0.5289	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.5289	0.5289
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0031	0.5289	0.5267
Echinococcus multilocularis	lamin	0.003	0.5048	0.5025
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.5289	0.5267
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0047	0.0088
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0031	0.5289	0.5267
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.5289	0.5267
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0031	0.5289	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0031	0.5289	0.5267
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0031	0.5289	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.5048	0.9545
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.5289	0.5267
Schistosoma mansoni	lamin	0.003	0.5048	0.5025
Loa Loa (eye worm)	hypothetical protein	0.0031	0.5289	1
Echinococcus granulosus	lamin dm0	0.003	0.5048	0.5025
Echinococcus multilocularis	lamin dm0	0.003	0.5048	0.5025
Loa Loa (eye worm)	steroid hormone receptor	0.0031	0.5289	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0031	0.5289	0.5267
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0031	0.5289	1
Echinococcus granulosus	lamin	0.003	0.5048	0.5025
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0031	0.5289	0.5289
Echinococcus multilocularis	musashi	0.003	0.5048	0.5025
Schistosoma mansoni	lamin	0.003	0.5048	0.5025
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0031	0.5289	0.5267
Brugia malayi	Steroid receptor seven-up type 2	0.0031	0.5289	0.5289
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0031	0.5289	0.5267
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.5289	0.5289
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.5289	0.5267
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0031	0.5289	0.5289
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0031	0.5289	0.5289
Schistosoma mansoni	nuclear hormone receptor	0.0031	0.5289	0.5267
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.5289	0.5289
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0031	0.5289	0.5267
Loa Loa (eye worm)	hypothetical protein	0.0031	0.5289	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0031	0.5289	0.5267
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0031	0.5289	0.5267
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0031	0.5289	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0016	0.0047	0.0088
Brugia malayi	nuclear receptor NHR-88	0.0031	0.5289	0.5289
Brugia malayi	steroid hormone receptor	0.0031	0.5289	0.5289
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.5289	0.5267
Loa Loa (eye worm)	intermediate filament protein	0.003	0.5048	0.9545
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0031	0.5289	0.5289
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0031	0.5289	0.5267
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0031	0.5289	0.5267
Brugia malayi	hypothetical protein	0.0016	0.0047	0.0047
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.5048	0.9545
Schistosoma mansoni	retinoic acid receptor RXR	0.0031	0.5289	0.5267
Onchocerca volvulus		0.0031	0.5289	1
Echinococcus granulosus	intermediate filament protein	0.003	0.5048	0.5025
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.5289	0.5267
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.5289	0.5289
Loa Loa (eye worm)	hypothetical protein	0.0031	0.5289	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0031	0.5289	0.5267
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0047	0.0088
Echinococcus multilocularis	ecdysone induced protein 78C	0.0031	0.5289	0.5267
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0031	0.5289	0.5289
Loa Loa (eye worm)	hypothetical protein	0.0031	0.5289	1
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.5048	0.5048
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.5289	0.5289

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.169 uM	PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of glucocorticoid receptor signaling. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.859 uM	PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.6959 uM	PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS assay for small molecule activators of the rat pregnane X receptor (rPXR) signaling pathway. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of androgen receptor signaling. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.4845 uM	PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of farnesoid X receptor signaling. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of estrogen receptor alpha signaling. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor delta signaling. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS assay for small molecule activators of the p53 signaling pathway. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1232792

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1188804