Detailed information for compound 431823

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 296.288 | Formula: C15H15F3N2O
  • H donors: 2 H acceptors: 1 LogP: 1.76 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC2C=C3NC(C)(C)C=CC3=CC2C(=C1)C(F)(F)F
  • InChi: 1S/C15H15F3N2O/c1-14(2)4-3-8-5-9-10(15(16,17)18)6-13(21)19-12(9)7-11(8)20-14/h3-7,9,12,20H,1-2H3,(H,19,21)
  • InChiKey: HCASPDUEXVYIFL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Mycobacterium ulcerans peptide deformylase 0.0236 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0547 0.0558
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.9509 0.9458
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0956 0.0443
Entamoeba histolytica hypothetical protein 0.0035 0.0955 0.5
Brugia malayi hypothetical protein 0.0035 0.0955 0.0975
Echinococcus multilocularis GPCR, family 2 0.0046 0.1442 0.0968
Brugia malayi beta-lactamase family protein 0.0035 0.0956 0.0976
Loa Loa (eye worm) hypothetical protein 0.0035 0.0956 0.0976
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.9793 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0956 0.5
Schistosoma mansoni hypothetical protein 0.0046 0.1442 0.2712
Brugia malayi latrophilin 2 splice variant baaae 0.01 0.3848 0.3929
Brugia malayi MH2 domain containing protein 0.0116 0.4583 0.4679
Schistosoma mansoni hypothetical protein 0.0046 0.1442 0.2712
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0956 0.0443
Plasmodium falciparum peptide deformylase 0.0236 1 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0046 0.1442 0.1473
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0547 0.0558
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0956 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0956 0.0976
Loa Loa (eye worm) hypothetical protein 0.0046 0.1442 0.1473
Trichomonas vaginalis esterase, putative 0.0035 0.0956 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0046 0.1442 0.0968
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.009 0.3426 1
Loa Loa (eye worm) hypothetical protein 0.01 0.3848 0.3929
Schistosoma mansoni hypothetical protein 0.01 0.3848 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.009 0.3426 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0525 0.0536
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0046 0.1442 0.1473
Schistosoma mansoni hypothetical protein 0.0035 0.0955 0.1237
Onchocerca volvulus 0.0035 0.0956 0.4317
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0955 0.0442
Schistosoma mansoni survival motor neuron protein 0.0047 0.1495 0.2873
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0956 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0955 0.1237
Trypanosoma brucei Polypeptide deformylase 1 0.009 0.3426 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0146 0.5921 0.6046
Loa Loa (eye worm) hypothetical protein 0.0035 0.0956 0.0976
Brugia malayi hypothetical protein 0.0232 0.9793 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0547 0.0558
Schistosoma mansoni hypothetical protein 0.0047 0.1495 0.2873
Brugia malayi beta-lactamase 0.0035 0.0956 0.0976
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0236 1 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0236 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0956 0.0976
Plasmodium vivax peptide deformylase, putative 0.0236 1 1
Onchocerca volvulus 0.0035 0.0956 0.4317
Entamoeba histolytica hypothetical protein 0.0035 0.0955 0.5
Loa Loa (eye worm) hypothetical protein 0.0232 0.9793 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0146 0.5921 0.6046
Loa Loa (eye worm) hypothetical protein 0.0035 0.0956 0.0976
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0146 0.5921 0.6046
Trypanosoma cruzi Peptide deformylase 2, putative 0.009 0.3426 1
Schistosoma mansoni hypothetical protein 0.0046 0.1442 0.2712
Treponema pallidum polypeptide deformylase (def) 0.0236 1 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0046 0.1442 0.0968
Brugia malayi intermediate filament protein 0.0026 0.0547 0.0558
Echinococcus granulosus GPCR family 2 0.0046 0.1442 0.0968
Onchocerca volvulus 0.0035 0.0956 0.4317
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0956 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0955 0.0442
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0547 0.0558
Onchocerca volvulus 0.0047 0.1495 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0046 0.1442 0.0968
Trypanosoma brucei Peptide deformylase 2 0.009 0.3426 1
Toxoplasma gondii hypothetical protein 0.0236 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0956 0.5
Brugia malayi Latrophilin receptor protein 2 0.0046 0.1442 0.1473
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.4583 0.4679
Entamoeba histolytica hypothetical protein 0.0035 0.0955 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0046 0.1442 0.0968
Loa Loa (eye worm) hypothetical protein 0.0035 0.0956 0.0976
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0956 0.0976
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.9793 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.009 0.3426 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0956 0.124
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.4583 0.4679
Loa Loa (eye worm) hypothetical protein 0.0146 0.5921 0.6046
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0956 0.124
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0236 1 1
Leishmania major polypeptide deformylase-like protein, putative 0.009 0.3426 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0956 0.0976
Loa Loa (eye worm) beta-lactamase 0.0035 0.0956 0.0976
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1495 0.1527
Schistosoma mansoni hypothetical protein 0.0046 0.1442 0.2712
Brugia malayi beta-lactamase family protein 0.0035 0.0956 0.0976
Entamoeba histolytica hypothetical protein 0.0035 0.0955 0.5

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 74 % Antagonist activity at human androgen receptor expressed in CV1 cells assessed as inhibition of DHT-induced response ChEMBL. 17257838
IC50 (functional) = 27 nM Antagonist activity at human androgen receptor expressed in CV1 cells ChEMBL. 17257838
Ki (binding) = 73 nM Binding affinity to human androgen receptor expressed in CV1 cells ChEMBL. 17257838

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

1 literature reference was collected for this gene.

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