Detailed information for compound 53394

Basic information

Technical information
  • TDR Targets ID: 53394
  • Name: N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)fura n-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-nitrop henyl)propanamide
  • MW: 630.603 | Formula: C35H26N4O8
  • H donors: 2 H acceptors: 7 LogP: 6.56 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)CCc1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C35H26N4O8/c40-33(21-17-29-16-19-32(47-29)24-9-14-28(15-10-24)39(45)46)36-26-11-18-31(30(22-26)35(42)25-4-2-1-3-5-25)37-34(41)20-8-23-6-12-27(13-7-23)38(43)44/h1-7,9-19,21-22H,8,20H2,(H,36,40)(H,37,41)/b21-17+
  • InChiKey: UKWLWZDGCRIUHJ-HEHNFIMWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)-2-furyl]prop-2-enoyl]amino]phenyl]-3-(4-nitrophenyl)propanamide
  • N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)-2-furyl]-1-oxoallyl]amino]phenyl]-3-(4-nitrophenyl)propanamide
  • 3-(4-nitrophenyl)-N-[4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-2-(phenylcarbonyl)phenyl]propanamide
  • N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)-2-furyl]acryloyl]amino]phenyl]-3-(4-nitrophenyl)propionamide
  • N-[2-(benzoyl)-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-nitrophenyl)propanamide
  • N-[2-(benzoyl)-4-[[(E)-3-[5-(4-nitrophenyl)-2-furyl]prop-2-enoyl]amino]phenyl]-3-(4-nitrophenyl)propanamide
  • 3-(4-nitrophenyl)-N-[4-[[(E)-3-[5-(4-nitrophenyl)-2-furyl]-1-oxoprop-2-enyl]amino]-2-(oxo-phenylmethyl)phenyl]propanamide
  • N-[2-(benzoyl)-4-[[(E)-3-[5-(4-nitrophenyl)-2-furyl]acryloyl]amino]phenyl]-3-(4-nitrophenyl)propionamide
  • 3-(4-nitrophenyl)-N-[4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-2-phenylcarbonyl-phenyl]propanamide

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
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0297054 0.406998 0.07821
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.04189 0.763682 0.661868
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.04189 0.763682 0.632656
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0499628 1 1
Loa Loa (eye worm) hypothetical protein 0.0499628 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.04189 0.763682 0.632656
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.015802 0 0.5
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.04189 0.763682 0.5
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.04189 0.763682 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.04189 0.763682 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.04189 0.763682 0.5
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.04189 0.763682 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.04189 0.763682 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.04189 0.763682 1
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0499628 1 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.04189 0.763682 0.5
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0499628 1 1
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.04189 0.763682 0.5
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.015802 0 0.5
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0373912 0.631987 0.427944
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0499628 1 1
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0499628 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.04189 0.763682 0.632656
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.04189 0.763682 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.04189 0.763682 1
Loa Loa (eye worm) hypothetical protein 0.0499628 1 1
Brugia malayi hypothetical protein 0.0499628 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.04189 0.763682 0.632656
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.04189 0.763682 0.632656
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.04189 0.763682 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.04189 0.763682 0.632656
Brugia malayi Nucleoside transporter family protein 0.0499628 1 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.04189 0.763682 1
Giardia lamblia Hypothetical protein 0.0499628 1 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0297054 0.406998 0.07821
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.04189 0.763682 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.04189 0.763682 0.632656
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.04189 0.763682 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0499628 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.04189 0.763682 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.04189 0.763682 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.04189 0.763682 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0499628 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.04189 0.763682 0.632656
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.04189 0.763682 0.632656
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0499628 1 1
Loa Loa (eye worm) hypothetical protein 0.0499628 1 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.04189 0.763682 0.5
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.04189 0.763682 0.5
Echinococcus granulosus equilibrative nucleoside transporter 0.0499628 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.04189 0.763682 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.04189 0.763682 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.04189 0.763682 0.5
Entamoeba histolytica nucleoside transporter, putative 0.0499628 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.04189 0.763682 1
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0499628 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1400 nM Anti-malarial activity against Plasmodium falciparum strain Dd2 ChEMBL. 12699750
IC50 (functional) = 1400 nM Anti-malarial activity against Plasmodium falciparum strain Dd2 ChEMBL. 12699750

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 12699750

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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