Detailed information for compound 159955

Basic information

Technical information
  • TDR Targets ID: 159955
  • Name: tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-3-[(2 -methylpropan-2-yl)oxycarbonylamino]-4-phenyl butyl]amino]carbamate
  • MW: 485.616 | Formula: C27H39N3O5
  • H donors: 3 H acceptors: 3 LogP: 4.76 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC(C)(C)C)NN(C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1
  • InChi: 1S/C27H39N3O5/c1-26(2,3)34-24(32)28-22(17-20-13-9-7-10-14-20)23(31)19-30(18-21-15-11-8-12-16-21)29-25(33)35-27(4,5)6/h7-16,22-23,31H,17-19H2,1-6H3,(H,28,32)(H,29,33)/t22-,23-/m0/s1
  • InChiKey: DHPZAPPLUMAXJQ-GOTSBHOMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl N-[(1S,2S)-1-benzyl-3-[benzyl-(tert-butoxycarbonylamino)amino]-2-hydroxy-propyl]carbamate
  • N-[(1S,2S)-1-benzyl-3-[benzyl-[[tert-butoxy(oxo)methyl]amino]amino]-2-hydroxypropyl]carbamic acid tert-butyl ester
  • tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butyl]-(phenylmethyl)amino]carbamate
  • N-[(1S,2S)-1-benzyl-3-[benzyl-(tert-butoxycarbonylamino)amino]-2-hydroxy-propyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(phenylmethyl)amino]-1-phenylbutan-2-yl]carbamate
  • tert-butyl N-[(1S,2S)-3-[(tert-butoxycarbonylamino)-(phenylmethyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamate
  • N-[(1S,2S)-3-[[(tert-butoxy-oxomethyl)amino]-(phenylmethyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid tert-butyl ester
  • N-[(1S,2S)-1-(benzyl)-3-[benzyl-(tert-butoxycarbonylamino)amino]-2-hydroxy-propyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(phenylmethyl)amino]-1-phenyl-butan-2-yl]carbamate
  • ((S)-1-{N'-Benzyl-N'-[(2S,3S)-3-((S)-2-ethoxycarbonylamino-3-methyl-butanoylamino)-2-hydroxy-4-phenyl-butyl]-hydrazinocarbonyl}-2-methyl-propyl)-carbamic acid, ethyl ester
  • AIDS-095136
  • AIDS095136

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) cytoplasmic intermediate filament protein 0.0016 0.0821 0.1333
Echinococcus granulosus Fatty aldehyde dehydrogenase 0.0029 0.5903 0.5815
Loa Loa (eye worm) intermediate filament protein 0.003 0.6159 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.6159 1
Loa Loa (eye worm) hypothetical protein 0.003 0.6159 1
Echinococcus multilocularis lamin dm0 0.003 0.6159 0.6076
Entamoeba histolytica hypothetical protein 0.004 1 1
Schistosoma mansoni hypothetical protein 0.004 1 1
Entamoeba histolytica hypothetical protein 0.004 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 1 1
Echinococcus multilocularis aldehyde dehydrogenase family 3 member B1 0.0029 0.5903 0.5815
Loa Loa (eye worm) hypothetical protein 0.0014 0.021 0.0342
Schistosoma mansoni intermediate filament proteins 0.003 0.6159 0.0625
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.6159 0.5815
Schistosoma mansoni lamin 0.003 0.6159 0.0625
Loa Loa (eye worm) aldehyde dehydrogenase 4 0.0029 0.5903 0.9584
Echinococcus multilocularis ras gtp binding protein rho1 0.0025 0.4415 0.4295
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 1 1
Entamoeba histolytica hypothetical protein 0.004 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase (NAD+) dependent 0.0029 0.5903 0.5
Brugia malayi Aldehyde dehydrogenase protein 4 0.0029 0.5903 0.5537
Mycobacterium leprae PROBABLE ALDEHYDE DEHYDROGENASE (NAD+) DEPENDENT 0.0029 0.5903 0.5
Echinococcus granulosus lamin 0.003 0.6159 0.6076
Schistosoma mansoni lamin 0.003 0.6159 0.0625
Onchocerca volvulus 0.003 0.6159 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.5949 0.9658
Schistosoma mansoni transcription factor LCR-F1 0.004 1 1
Echinococcus granulosus lamin dm0 0.003 0.6159 0.6076
Trypanosoma cruzi aldehyde dehydrogenase family, putative 0.0029 0.5903 0.5
Echinococcus granulosus intermediate filament protein 0.003 0.6159 0.6076
Echinococcus multilocularis Fatty aldehyde dehydrogenase 0.0029 0.5903 0.5815
Echinococcus granulosus ras gtp binding protein rho1 0.0025 0.4415 0.4295
Brugia malayi intermediate filament protein 0.003 0.6159 0.5815
Trichomonas vaginalis succinate semialdehyde dehydrogenase, putative 0.0029 0.5903 0.5
Echinococcus multilocularis musashi 0.003 0.6159 0.6076
Echinococcus granulosus aldehyde dehydrogenase family 3 member B1 0.0029 0.5903 0.5815
Trypanosoma cruzi aldehyde dehydrogenase family, putative 0.0029 0.5903 0.5
Echinococcus multilocularis lamin 0.003 0.6159 0.6076
Entamoeba histolytica hypothetical protein 0.004 1 1
Trypanosoma brucei aldehyde dehydrogenase family, putative 0.0029 0.5903 0.5
Mycobacterium ulcerans aldehyde dehydrogenase (NAD+) dependent 0.0029 0.5903 0.5
Onchocerca volvulus 0.003 0.6159 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) ~ 50 uM In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate ChEMBL. No reference
IC50 (binding) ~ 50 uM In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate ChEMBL. No reference

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

No literature references available for this target.

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