Detailed information for compound 109858

Basic information

Technical information
  • TDR Targets ID: 109858
  • Name: (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl ]amino]phenyl]-3-[5-[4-(trifluoromethyl)pheny l]furan-2-yl]prop-2-enamide
  • MW: 608.606 | Formula: C36H27F3N2O4
  • H donors: 2 H acceptors: 3 LogP: 7.86 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(cc1C(=O)c1ccccc1)NC(=O)/C=C/c1ccc(o1)c1ccc(cc1)C(F)(F)F)Cc1ccc(cc1)C
  • InChi: 1S/C36H27F3N2O4/c1-23-7-9-24(10-8-23)21-34(43)41-31-18-15-28(22-30(31)35(44)26-5-3-2-4-6-26)40-33(42)20-17-29-16-19-32(45-29)25-11-13-27(14-12-25)36(37,38)39/h2-20,22H,21H2,1H3,(H,40,42)(H,41,43)/b20-17+
  • InChiKey: YTFDSYXPFSBFSA-LVZFUZTISA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-N-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]-2-furyl]prop-2-enamide
  • (E)-N-[3-benzoyl-4-[[1-oxo-2-(p-tolyl)ethyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]-2-furyl]-2-propenamide
  • (E)-N-[4-[2-(4-methylphenyl)ethanoylamino]-3-(phenylcarbonyl)phenyl]-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
  • (E)-N-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]-2-furyl]acrylamide
  • (E)-N-[3-(benzoyl)-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
  • (E)-N-[3-(benzoyl)-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]-2-furyl]prop-2-enamide
  • (E)-N-[4-[[2-(4-methylphenyl)-1-oxoethyl]amino]-3-(oxo-phenylmethyl)phenyl]-3-[5-[4-(trifluoromethyl)phenyl]-2-furyl]prop-2-enamide
  • (E)-N-[3-(benzoyl)-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]-2-furyl]acrylamide
  • (E)-N-[4-[2-(4-methylphenyl)ethanoylamino]-3-phenylcarbonyl-phenyl]-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

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
Leishmania major protein kinase, putative 0.00253115 0 0.5
Echinococcus multilocularis transfer RNA-Lys 0.00720826 0.0219787 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.00253115 0 0.5
Brugia malayi hypoxia-induced factor 1 0.0301436 0.129757 0.900609
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.00253115 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00253115 0 0.5
Trichomonas vaginalis guanylate cyclase, putative 0.00253115 0 0.5
Brugia malayi PAS domain containing protein 0.00973941 0.0338731 0.0993911
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.00253115 0 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0301436 0.129757 0.916031
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.215333 1 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.00253115 0 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.00253115 0 0.5
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.00253115 0 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.00973941 0.0338731 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00253115 0 0.5
Brugia malayi hypothetical protein 0.0326748 0.141651 1
Trichomonas vaginalis adenylate cyclase, putative 0.00253115 0 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.00253115 0 0.5
Leishmania major protein kinase, putative 0.00253115 0 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.00253115 0 0.5
Trichomonas vaginalis guanylate cyclase, putative 0.00253115 0 0.5
Schistosoma mansoni single-minded 0.00973941 0.0338731 0.5
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.00253115 0 0.5
Onchocerca volvulus 0.00720826 0.0219787 1
Mycobacterium leprae probable proteasome (alpha subunit) PrcA 0.215333 1 1
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.00253115 0 0.5
Echinococcus granulosus single minded 2 0.00720826 0.0219787 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.00253115 0 0.5
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.00253115 0 0.5
Mycobacterium ulcerans proteasome PrcA 0.215333 1 1
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.00253115 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00253115 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0326748 0.141651 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 77 nM Inhibition against intraerythrocytic forms of Plasmodium falciparum strains Dd2 using a semi-automated microdilution assay method ChEMBL. 12798326
IC50 (functional) = 77 nM Inhibition against intraerythrocytic forms of Plasmodium falciparum strains Dd2 using a semi-automated microdilution assay method ChEMBL. 12798326

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 12798326

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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