Detailed information for compound 184025

Basic information

Technical information
  • TDR Targets ID: 184025
  • Name: benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro- 4-methyl-2-oxopentan-3-yl)amino]ethyl]-4-phen ylpyridin-3-yl]carbamate
  • MW: 529.508 | Formula: C27H26F3N3O5
  • H donors: 2 H acceptors: 4 LogP: 4.43 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C(C(=O)C(F)(F)F)NC(=O)Cn1ccc(c(c1=O)NC(=O)OCc1ccccc1)c1ccccc1)C
  • InChi: 1S/C27H26F3N3O5/c1-17(2)22(24(35)27(28,29)30)31-21(34)15-33-14-13-20(19-11-7-4-8-12-19)23(25(33)36)32-26(37)38-16-18-9-5-3-6-10-18/h3-14,17,22H,15-16H2,1-2H3,(H,31,34)(H,32,37)
  • InChiKey: OVOZMOYQOHKFLM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl N-[2-oxo-1-[2-oxo-2-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)amino]ethyl]-4-phenyl-3-pyridyl]carbamate
  • N-[2-oxo-1-[2-oxo-2-[(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)amino]ethyl]-4-phenyl-3-pyridyl]carbamic acid benzyl ester
  • phenylmethyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl)amino]ethyl]-4-phenyl-pyridin-3-yl]carbamate
  • N-[2-keto-1-[2-keto-2-[(3,3,3-trifluoro-1-isopropyl-2-keto-propyl)amino]ethyl]-4-phenyl-3-pyridyl]carbamic acid benzyl ester
  • phenylmethyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-4-phenylpyridin-3-yl]carbamate
  • phenylmethyl N-[2-oxo-1-[2-oxo-2-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)amino]ethyl]-4-phenyl-3-pyridyl]carbamate
  • N-[2-oxo-1-[2-oxo-2-[(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)amino]ethyl]-4-phenyl-3-pyridyl]carbamic acid phenylmethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens elastase, neutrophil expressed 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0026 0.0097 0.0097
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.085 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0023 0.0072 0.0072
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0023 0.0072 0.006
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0036 0.0228 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.0036 0.0228 0.5
Echinococcus multilocularis fatty acid binding protein FABP2 0.085 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0036 0.0228 0.0228
Echinococcus granulosus fatty acid binding protein FABP2 0.085 1 1
Entamoeba histolytica hypothetical protein 0.0018 0.0012 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0023 0.0072 0.0072
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0036 0.0228 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0036 0.0228 0.0217
Brugia malayi hypothetical protein 0.0018 0.0012 0.0012
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0023 0.0072 0.006
Schistosoma mansoni acetyl-CoA carboxylase 0.0036 0.0228 0.0228
Brugia malayi Calcitonin receptor-like protein seb-1 0.0026 0.0097 0.0097
Loa Loa (eye worm) hypothetical protein 0.0026 0.0097 0.0097
Schistosoma mansoni transcription factor LCR-F1 0.0018 0.0012 0.0012
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0036 0.0228 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0023 0.0072 0.0072
Entamoeba histolytica hypothetical protein 0.0018 0.0012 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.0036 0.0228 0.0228
Echinococcus granulosus fatty acid binding protein FABP2 0.085 1 1
Echinococcus multilocularis fatty acid binding protein FABP2 0.085 1 1
Schistosoma mansoni fatty acid binding protein 0.085 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0023 0.0072 0.006
Entamoeba histolytica hypothetical protein 0.0018 0.0012 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0026 0.0097 0.0097
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0036 0.0228 0.0217
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0036 0.0228 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0023 0.0072 0.006
Trypanosoma brucei acetyl-CoA carboxylase 0.0036 0.0228 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0023 0.0072 0.0072
Trypanosoma cruzi acetyl-CoA carboxylase 0.0036 0.0228 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0023 0.0072 0.0072
Schistosoma mansoni fatty acid binding protein 0.085 1 1
Schistosoma mansoni hypothetical protein 0.0018 0.0012 0.0012
Entamoeba histolytica hypothetical protein 0.0018 0.0012 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 320 nM Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme ChEMBL. 7932558
Ki (binding) = 320 nM Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme ChEMBL. 7932558

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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