TDR Targets

Basic information

Technical information

TDR Targets ID: 257478
Name: 5-[2-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl ]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]eth oxy]ethoxymethyl]-2-hydroxybenzamide
MW: 534.484 | Formula: C25H25F3N4O6
H donors: 2 H acceptors: 5 LogP: 2.34 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: N#Cc1ccc(cc1C(F)(F)F)N1C(=O)N(C(C1=O)(C)C)CCOCCOCc1ccc(c(c1)C(=O)N)O
InChi: 1S/C25H25F3N4O6/c1-24(2)22(35)32(17-5-4-16(13-29)19(12-17)25(26,27)28)23(36)31(24)7-8-37-9-10-38-14-15-3-6-20(33)18(11-15)21(30)34/h3-6,11-12,33H,7-10,14H2,1-2H3,(H2,30,34)
InChiKey: XOLGYJLNPPEAOO-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

5-[2-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxo-imidazolidin-1-yl]ethoxy]ethoxymethyl]-2-hydroxy-benzamide
5-[2-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxo-1-imidazolidinyl]ethoxy]ethoxymethyl]-2-hydroxybenzamide
5-[2-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2,4-diketo-5,5-dimethyl-imidazolidin-1-yl]ethoxy]ethoxymethyl]-2-hydroxy-benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	androgen 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	subfamily M14A unassigned peptidase	0.0285	0.4744	1
Onchocerca volvulus		0.0285	0.4744	1
Toxoplasma gondii	zinc carboxypeptidase, putative	0.0049	0.0554	0.5
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0285	0.4744	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0049	0.0554	1
Onchocerca volvulus		0.0285	0.4744	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.3876	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0554	0.1429
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Brugia malayi	Carboxypeptidase A2 precursor	0.0049	0.0554	1
Loa Loa (eye worm)	zinc carboxypeptidase	0.0049	0.0554	0.1429
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14	0.0049	0.0554	0.5
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0049	0.0554	0.5
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0049	0.0554	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0049	0.0554	1
Onchocerca volvulus		0.0285	0.4744	1
Trypanosoma brucei	Carboxypeptidase-like protein	0.0049	0.0554	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0554	0.1429
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.0049	0.0554	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0049	0.0554	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.0049	0.0554	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0049	0.0554	1
Toxoplasma gondii	flagellar/basal body protein	0.0049	0.0554	0.5
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.0049	0.0554	0.5
Onchocerca volvulus		0.0285	0.4744	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0554	0.1429
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0049	0.0554	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0554	0.1429
Brugia malayi	Zinc carboxypeptidase family protein	0.0049	0.0554	1
Trypanosoma cruzi	zinc carboxypeptidase, putative	0.0049	0.0554	0.5
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0285	0.4744	0.4436
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0554	0.1429
Trypanosoma cruzi	Carboxypeptidase-like protein	0.0049	0.0554	0.5
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0049	0.0554	0.5
Loa Loa (eye worm)	zinc carboxypeptidase	0.0049	0.0554	0.1429
Loa Loa (eye worm)	zinc carboxypeptidase	0.0049	0.0554	0.1429
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0554	0.1429
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.0049	0.0554	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0554	0.1429
Brugia malayi	Zinc carboxypeptidase family protein	0.0049	0.0554	1
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0049	0.0554	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0554	0.1429
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0106	0.1561	0.1066
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0049	0.0554	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0554	0.1429
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0049	0.0554	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0285	0.4744	1
Loa Loa (eye worm)	zinc carboxypeptidase	0.0049	0.0554	0.1429
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0554	0.1429
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0049	0.0554	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0049	0.0554	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0049	0.0554	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0049	0.0554	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0049	0.0554	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 77 nM	Inhibition of 1.0 nM [3H]-Mibolerone binding to human androgen receptor of PC3/AR cell lysate	ChEMBL.	14613328
IC50 (binding)	= 77 nM	Inhibition of 1.0 nM [3H]-Mibolerone binding to human androgen receptor of PC3/AR cell lysate	ChEMBL.	14613328
RBA (binding)	= 12	Relative binding affinity for human androgen receptor against 1.0 nM [3H]-Mibolerone in PC3/AR cell lysate	ChEMBL.	14613328

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: CHEMBL146794
PubChem: 11444005

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 257478