Detailed information for compound 187480

Basic information

Technical information
  • TDR Targets ID: 187480
  • Name: 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-su lfanylideneimidazolidin-1-yl]-2-(trifluoromet hyl)benzonitrile
  • MW: 385.404 | Formula: C17H18F3N3O2S
  • H donors: 1 H acceptors: 3 LogP: 2.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCCN1C(=S)N(C(=O)C1(C)C)c1ccc(c(c1)C(F)(F)F)C#N
  • InChi: 1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
  • InChiKey: FIDNKDVRTLFETI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
  • 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile
  • 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylidene-imidazolidin-1-yl]-2-(trifluoromethyl)benzenecarbonitrile
  • 4-[3-(4-hydroxybutyl)-5-keto-4,4-dimethyl-2-thioxo-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
  • RU 59063
  • 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylidene-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
  • 155180-53-3
  • 4-(4,4-Dimethyl-3-(4-hydroxybutyl)-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile
  • Benzonitrile, 4-(3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)-
  • RU-59063

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0567 0.8831 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0669 0.0669
Onchocerca volvulus 0.0051 0.0669 1
Brugia malayi MAP kinase sur-1 0.0567 0.8831 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0217 0.3296 0.3732
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0669 0.0669
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0669 0.0669
Echinococcus multilocularis mitogen activated protein kinase 3 0.0567 0.8831 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0217 0.3296 0.3732
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0217 0.3296 0.3296
Plasmodium falciparum plasmepsin IV 0.0217 0.3296 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0669 0.0669
Onchocerca volvulus 0.0051 0.0669 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0669 0.0757
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0567 0.8831 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0567 0.8831 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0051 0.0669 0.0757
Plasmodium vivax plasmepsin IV, putative 0.0217 0.3296 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0567 0.8831 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0217 0.3296 0.3732
Plasmodium falciparum plasmepsin II 0.0217 0.3296 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0567 0.8831 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0669 0.0669
Plasmodium falciparum plasmepsin I 0.0217 0.3296 1
Toxoplasma gondii aspartyl protease ASP1 0.0217 0.3296 0.3219
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0567 0.8831 0.5
Loa Loa (eye worm) aspartyl protease 6 0.0051 0.0669 0.0757
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0567 0.8831 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0669 0.0669
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0567 0.8831 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0217 0.3296 0.3219
Loa Loa (eye worm) hypothetical protein 0.0051 0.0669 0.0757
Plasmodium falciparum plasmepsin VI 0.0217 0.3296 1
Brugia malayi Pepsin A precursor 0.0051 0.0669 0.0757
Loa Loa (eye worm) hypothetical protein 0.0217 0.3296 0.3732
Trichomonas vaginalis CMGC family protein kinase 0.0567 0.8831 1
Trichomonas vaginalis CMGC family protein kinase 0.0567 0.8831 1
Trypanosoma brucei protein kinase, putative 0.0567 0.8831 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0567 0.8831 1
Giardia lamblia Kinase, CMGC MAPK 0.0567 0.8831 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0641 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0567 0.8831 1
Brugia malayi hypothetical protein 0.0051 0.0669 0.0757
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0669 0.0669
Brugia malayi aspartic protease BmAsp-2, identical 0.0051 0.0669 0.0757
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0567 0.8831 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0567 0.8831 0.5
Brugia malayi hypothetical protein 0.0051 0.0669 0.0757
Schistosoma mansoni serine/threonine protein kinase 0.0567 0.8831 0.8831
Echinococcus multilocularis mitogen activated protein kinase 0.0567 0.8831 1
Plasmodium vivax aspartyl proteinase, putative 0.0217 0.3296 1
Echinococcus granulosus mitogen activated protein kinase 0.0567 0.8831 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0051 0.0669 0.0757
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0051 0.0669 0.0757
Schistosoma mansoni memapsin-2 (A01 family) 0.0051 0.0669 0.0669
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0669 0.0669

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.65 Inhibition of [3H]-mibolerone binding to cytosolic androgen receptor of rat ventral prostrate ChEMBL. 15715462
Ki (binding) = 2.23 nM Inhibitory constant against rat prostate cytosol androgen receptor using [3H]-mibolerone ChEMBL. 10966753
Ki (binding) = 2.23 nM Inhibition of rat prostate cytosolic androgen receptor ChEMBL. 15454212
Ki (binding) = 2.23 nM Inhibitory constant against rat prostate cytosol androgen receptor using [3H]-mibolerone ChEMBL. 10966753
Ki (binding) = 2.23 nM Inhibition of rat prostate cytosolic androgen receptor ChEMBL. 15454212
Log Ki (binding) = 8.65 Inhibition of [3H]-mibolerone binding to cytosolic androgen receptor of rat ventral prostrate ChEMBL. 15715462

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

Bibliographic References

3 literature references were collected for this gene.

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