Detailed information for compound 177756

Basic information

Technical information
  • TDR Targets ID: 177756
  • Name: (2S)-N-[(3S)-6-amino-5,5-difluoro-2-methyl-4- oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)a mino]-3-methylbutanoyl]pyrrolidine-2-carboxam ide
  • MW: 510.574 | Formula: C25H36F2N4O5
  • H donors: 3 H acceptors: 4 LogP: 2.78 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CN)(F)F)C(C)C)C(C)C
  • InChi: 1S/C25H36F2N4O5/c1-14(2)19(21(32)25(26,27)13-28)29-23(34)18-7-6-12-31(18)24(35)20(15(3)4)30-22(33)16-8-10-17(36-5)11-9-16/h8-11,14-15,18-20H,6-7,12-13,28H2,1-5H3,(H,29,34)(H,30,33)/t18-,19-,20-/m0/s1
  • InChiKey: FGKXLMPKINEWCB-UFYCRDLUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-N-[(1S)-4-amino-3,3-difluoro-1-isopropyl-2-oxo-butyl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide
  • (2S)-N-[(1S)-4-amino-3,3-difluoro-1-isopropyl-2-oxobutyl]-1-[(2S)-2-[[(4-methoxyphenyl)-oxomethyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinecarboxamide
  • (2S)-N-[(3S)-6-azanyl-5,5-difluoro-2-methyl-4-oxo-hexan-3-yl]-1-[(2S)-2-[(4-methoxyphenyl)carbonylamino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide
  • (2S)-N-[(1S)-4-amino-3,3-difluoro-1-isopropyl-2-keto-butyl]-1-[(2S)-3-methyl-2-(p-anisoylamino)butanoyl]pyrrolidine-2-carboxamide
  • (2S)-N-[(1S)-4-amino-3,3-difluoro-1-isopropyl-2-keto-butyl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide
  • (2S)-N-[(3S)-6-amino-5,5-difluoro-2-methyl-4-oxo-hexan-3-yl]-1-[(2S)-2-[(4-methoxyphenyl)carbonylamino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide

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
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.144 1 1
Entamoeba histolytica protein kinase, putative 0.144 1 1
Entamoeba histolytica protein kinase, putative 0.0471 0.2465 0.2375
Entamoeba histolytica PH domain containing protein kinase, putative 0.0317 0.1268 0.1164
Trichomonas vaginalis AGC family protein kinase 0.0471 0.2465 0.2465
Trichomonas vaginalis AGC family protein kinase 0.0471 0.2465 0.2465
Plasmodium falciparum serine/threonine protein kinase, putative 0.144 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0586 0.336 0.3281
Loa Loa (eye worm) AGC/AKT protein kinase 0.0471 0.2465 0.2375
Leishmania major protein kinase, putative 0.144 1 0.5
Echinococcus multilocularis rac serine:threonine kinase 0.0317 0.1268 0.1164
Brugia malayi Carboxylesterase family protein 0.0586 0.336 0.3281
Giardia lamblia Aurora kinase 0.144 1 1
Entamoeba histolytica protein kinase, putative 0.0471 0.2465 0.2375
Trichomonas vaginalis AGC family protein kinase 0.0169 0.0118 0.0118
Echinococcus multilocularis acetylcholinesterase 0.0586 0.336 0.3281
Schistosoma mansoni serine/threonine-protein kinase 0.0317 0.1268 0.1164
Echinococcus granulosus nervana 2 0.0302 0.115 0.1044
Trichomonas vaginalis AGC family protein kinase 0.0169 0.0118 0.0118
Loa Loa (eye worm) hypothetical protein 0.0586 0.336 0.3281
Brugia malayi serine/threonine kinase 12 0.144 1 1
Echinococcus granulosus nervana 2 0.0302 0.115 0.1044
Brugia malayi Carboxylesterase family protein 0.0586 0.336 0.3281
Echinococcus granulosus Glutaredoxin protein 5 0.0302 0.115 0.1044
Trichomonas vaginalis AGC family protein kinase 0.0169 0.0118 0.0118
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0317 0.1268 0.1164
Trichomonas vaginalis AGC family protein kinase 0.0169 0.0118 0.0118
Echinococcus granulosus aurora kinase A 0.144 1 1
Loa Loa (eye worm) AUR protein kinase 0.144 1 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.144 1 1
Trichomonas vaginalis AGC family protein kinase 0.0471 0.2465 0.2465
Entamoeba histolytica protein kinase, putative 0.144 1 1
Trichomonas vaginalis AGC family protein kinase 0.0471 0.2465 0.2465
Trichomonas vaginalis AGC family protein kinase 0.144 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0302 0.115 0.1044
Echinococcus multilocularis nervana 2 0.0302 0.115 0.1044
Echinococcus multilocularis carboxylesterase 5A 0.0586 0.336 0.3281
Echinococcus multilocularis Glutaredoxin protein 5 0.0302 0.115 0.1044
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.144 1 1
Echinococcus granulosus acetylcholinesterase 0.0586 0.336 0.3281
Entamoeba histolytica protein kinase 2, putative 0.0317 0.1268 0.1164
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0317 0.1268 0.1164
Echinococcus multilocularis nervana 2 0.0302 0.115 0.1044
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0471 0.2465 0.2375
Loa Loa (eye worm) carboxylesterase 0.0586 0.336 0.3281
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.144 1 1
Loa Loa (eye worm) hypothetical protein 0.0586 0.336 0.3281
Echinococcus multilocularis aurora kinase A 0.144 1 1
Trypanosoma brucei aurora B kinase 0.144 1 1
Trichomonas vaginalis AGC family protein kinase 0.144 1 1
Trichomonas vaginalis AGC family protein kinase 0.0471 0.2465 0.2465
Toxoplasma gondii aurora kinase 0.144 1 1
Brugia malayi Protein kinase domain containing protein 0.0471 0.2465 0.2375
Plasmodium vivax serine/threonine protein kinase 6, putative 0.144 1 1
Schistosoma mansoni serine/threonine protein kinase 0.144 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0317 0.1268 0.1164
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0302 0.115 0.1044
Schistosoma mansoni serine/threonine-protein kinase 0.0317 0.1268 0.1164
Loa Loa (eye worm) AUR protein kinase 0.144 1 1
Trypanosoma cruzi aurora B kinase, putative 0.144 1 1
Echinococcus granulosus acetylcholinesterase 0.0586 0.336 0.3281
Entamoeba histolytica protein kinase, putative 0.0471 0.2465 0.2375
Schistosoma mansoni protein kinase 0.144 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0586 0.336 0.3281
Entamoeba histolytica protein kinase , putative 0.144 1 1
Loa Loa (eye worm) AUR protein kinase 0.144 1 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0471 0.2465 0.2375
Echinococcus granulosus serine:threonine protein kinase 12 B 0.144 1 1
Trichomonas vaginalis AGC family protein kinase 0.144 1 1
Echinococcus multilocularis acetylcholinesterase 0.0586 0.336 0.3281
Trichomonas vaginalis AGC family protein kinase 0.0471 0.2465 0.2465
Echinococcus granulosus serine/threonine protein kinase 0.0317 0.1268 0.1164
Brugia malayi serine/threonine-protein kinase 6 0.144 1 1
Echinococcus granulosus carboxylesterase 5A 0.0586 0.336 0.3281
Trichomonas vaginalis AGC family protein kinase 0.0471 0.2465 0.2465
Entamoeba histolytica protein kinase domain containing protein 0.144 1 1
Trichomonas vaginalis AGC family protein kinase 0.144 1 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0317 0.1268 0.1164

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 10 % Percent inhibition of elastase-induced lung damage by 10 mg/kg dosed orally, 30 minutes prior to the instillation of 50 ug of elastase ChEMBL. 9379436
Ki (binding) = 15 nM Binding affinity for human leukocyte elastase ChEMBL. 9379436
Ki (binding) = 15 nM Binding affinity for human leukocyte elastase ChEMBL. 9379436

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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