Detailed information for compound 201482

Basic information

Technical information
  • TDR Targets ID: 201482
  • Name: (2S)-1-benzoyl-N-[(2S)-1-[[(2S)-5-(diaminomet hylideneamino)-1-(4-nitroanilino)-1-oxopentan -2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrol idine-2-carboxamide
  • MW: 642.705 | Formula: C33H38N8O6
  • H donors: 5 H acceptors: 6 LogP: 2.9 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)Cc1ccccc1
  • InChi: 1S/C33H38N8O6/c34-33(35)36-19-7-13-26(29(42)37-24-15-17-25(18-16-24)41(46)47)38-30(43)27(21-22-9-3-1-4-10-22)39-31(44)28-14-8-20-40(28)32(45)23-11-5-2-6-12-23/h1-6,9-12,15-18,26-28H,7-8,13-14,19-21H2,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36)/t26-,27-,28-/m0/s1
  • InChiKey: IDSFNACJZVHKIB-KCHLEUMXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-1-benzoyl-N-[(1S)-1-benzyl-2-[[(1S)-4-guanidino-1-[(4-nitrophenyl)carbamoyl]butyl]amino]-2-oxo-ethyl]pyrrolidine-2-carboxamide
  • (2S)-1-benzoyl-N-[(1S)-1-benzyl-2-[[(1S)-4-guanidino-1-[(4-nitroanilino)-oxomethyl]butyl]amino]-2-oxoethyl]-2-pyrrolidinecarboxamide
  • (2S)-N-[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(4-nitrophenyl)amino]-1-oxo-pentan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide
  • (2S)-1-benzoyl-N-[(1S)-1-benzyl-2-[[(1S)-4-guanidino-1-[(4-nitrophenyl)carbamoyl]butyl]amino]-2-keto-ethyl]pyrrolidine-2-carboxamide

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
Brugia malayi Animal haem peroxidase family protein 0.0159 0.1951 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Echinococcus granulosus glutamate receptor 2 0.0048 0.0173 0.0503
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.007 0.0521 0.1513
Schistosoma mansoni glutamate receptor AMPA 0.0059 0.0343 0.0813
Brugia malayi hypothetical protein 0.0159 0.1951 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.007 0.0521 0.0521
Loa Loa (eye worm) animal heme peroxidase 0.0159 0.1951 1
Schistosoma mansoni glutamate receptor kainate 0.0059 0.0343 0.0813
Brugia malayi Animal haem peroxidase family protein 0.0159 0.1951 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Echinococcus granulosus glutamate receptor NMDA 0.023 0.3099 0.899
Brugia malayi Blistered cuticle protein 3 0.0159 0.1951 1
Echinococcus granulosus nmda type glutamate receptor 0.0241 0.3277 0.9508
Schistosoma mansoni glutamate receptor NMDA 0.0059 0.0343 0.0813
Schistosoma mansoni glutamate receptor kainate 0.0059 0.0343 0.0813
Schistosoma mansoni glutamate receptor AMPA 0.0059 0.0343 0.0813
Echinococcus multilocularis glutamate receptor 2 0.0059 0.0343 0.0343
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.007 0.0521 0.0521
Onchocerca volvulus Chorion peroxidase homolog 0.0159 0.1951 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Onchocerca volvulus 0.0159 0.1951 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0252 0.3447 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0059 0.0343 0.0343
Brugia malayi Animal haem peroxidase family protein 0.0159 0.1951 1
Brugia malayi Peroxidasin 0.0159 0.1951 1
Echinococcus granulosus peroxidasin 0.0159 0.1951 0.5659
Schistosoma mansoni glutamate receptor NMDA 0.03 0.4218 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0159 0.1951 1
Brugia malayi Animal haem peroxidase family protein 0.0159 0.1951 1
Brugia malayi Glutamate receptor 1 precursor 0.0059 0.0343 0.1758
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Schistosoma mansoni peroxidasin 0.0159 0.1951 0.4625
Echinococcus granulosus glutamate NMDA receptor subunit 0.0059 0.0343 0.0995
Echinococcus multilocularis glutamate receptor 2 0.0048 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Onchocerca volvulus Peroxidase homolog 0.0159 0.1951 0.5
Loa Loa (eye worm) glutamate receptor 1 0.0059 0.0343 0.1758
Loa Loa (eye worm) animal heme peroxidase 0.0159 0.1951 1
Onchocerca volvulus Dual oxidase homolog 0.0159 0.1951 0.5
Brugia malayi Glutamate receptor 2 precursor 0.0059 0.0343 0.1758
Echinococcus granulosus glutamate receptor 2 0.007 0.0521 0.1513
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.007 0.0521 0.1513
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.007 0.0521 0.0521
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.007 0.0521 0.1513
Onchocerca volvulus 0.0159 0.1951 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.007 0.0521 0.0521
Schistosoma mansoni peroxidasin 0.0159 0.1951 0.4625
Loa Loa (eye worm) glutamate receptor 2 0.0059 0.0343 0.1758
Onchocerca volvulus Peroxidasin homolog 0.0159 0.1951 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Echinococcus multilocularis peroxidasin 0.0159 0.1951 0.1951
Loa Loa (eye worm) animal heme peroxidase 0.0159 0.1951 1
Echinococcus multilocularis glutamate receptor NMDA 0.023 0.3099 0.3099
Echinococcus multilocularis glutamate receptor 2 0.007 0.0521 0.0521
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.007 0.0521 0.1513
Onchocerca volvulus Peroxidasin homolog 0.0159 0.1951 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0252 0.3447 0.3447
Onchocerca volvulus Peroxidase homolog 0.0159 0.1951 0.5
Schistosoma mansoni glutamate receptor kainate 0.0059 0.0343 0.0813
Loa Loa (eye worm) animal heme peroxidase 0.0159 0.1951 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.1951 1
Brugia malayi Animal haem peroxidase family protein 0.0159 0.1951 1
Echinococcus multilocularis nmda type glutamate receptor 0.0241 0.3277 0.3277
Schistosoma mansoni ATP-binding cassette transporter 0.0059 0.0343 0.0813
Onchocerca volvulus 0.0159 0.1951 0.5

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -38.7 % Renal vasodilator activity in anesthetized dogs and percent change in renal vascular resistance (RVR) was determined at 300 microg/kg min ChEMBL. 6699878
Change (functional) = -26.6 % Renal vasodilator activity in anesthetized dogs and percent change in mean arterial blood pressure (MABP) was determined at 300 microg/kg min ChEMBL. 6699878
Change (functional) = -10 % Renal vasodilator activity in anesthetized dogs and percent change in heart rate (HR) was determined at 300 microg/kg min ChEMBL. 6699878
Change (functional) = -3 % Renal vasodilator activity in anesthetized dogs and percent change in renal vascular resistance (RVR) was determined at at 30 microg/kg min ChEMBL. 6699878
Change (functional) = -3 % Renal vasodilator activity in anesthetized dogs and percent change in heart rate (HR) was determined at 30 microg/kg min ChEMBL. 6699878
Change (functional) = 0 % Renal vasodilator activity in anesthetized dogs and percent change in renal vascular resistance (RVR) was determined at 3 microg/kg min ChEMBL. 6699878
Change (functional) = 0 % Renal vasodilator activity in anesthetized dogs and percent change in heart rate (HR) was determined at 3 microg/kg min ChEMBL. 6699878
Change (functional) = 1.2 % Renal vasodilator activity in anesthetized dogs and percent change in mean arterial blood pressure (MABP) was determined at 3 microg/kg min ChEMBL. 6699878
Change (functional) = 1.5 % Renal vasodilator activity in anesthetized dogs and percent change in mean arterial blood pressure (MABP) was determined at 30 microg/kg min ChEMBL. 6699878
Change (functional) = 1.9 % Renal vasodilator activity in anesthetized dogs and percent change in renal blood flow (RBF) was determined at 3 microg/kg min ChEMBL. 6699878
Change (functional) = 4.8 % Renal vasodilator activity in anesthetized dogs and percent change in renal blood flow (RBF) was determined at 30 microg/kg min ChEMBL. 6699878
Change (functional) = 27 % Renal vasodilator activity in anesthetized dogs and percent change in renal blood flow (RBF) was determined at 300 microg/kg min ChEMBL. 6699878
Decrease (ADMET) = 20 % Average max percent decrease in RVR (renal vascular resistance) was determined. ChEMBL. 6699878
ED15 (functional) = 297 ug kg-1 Compound was evaluated for renal vasodilator activity and represented as ED15 (intravenous administration) ChEMBL. 6699878
Ratio (functional) = -4 Ratio of ED20 of MABP (mean arterial blood pressure) to the ED15 of RVR ( renal vascular resistance). ChEMBL. 6699878
Ratio (functional) > 20 Ratio of ED30 of iliac vascular resistant (IVR) to the ED15 of RVR (renal vascular resistance) ChEMBL. 6699878
Ratio (functional) > 20 Ratio of ED20 of MABP (mean arterial blood pressure) to the ED15 of RVR ( renal vascular resistance). ChEMBL. 6699878

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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