Detailed information for compound 426218

Basic information

Technical information
  • TDR Targets ID: 426218
  • Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzy lamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]am ino]-6-[(2-methylpropan-2-yl)oxycarbonylamino ]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylmet hoxyphenyl)propan-2-yl]carbamate
  • MW: 875.063 | Formula: C50H62N6O8
  • H donors: 6 H acceptors: 5 LogP: 7.84 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)Cc1c[nH]c2c1cccc2)CCCCNC(=O)OC(C)(C)C)Cc1ccc(cc1)OCc1ccccc1
  • InChi: 1S/C50H62N6O8/c1-49(2,3)63-47(60)51-28-16-15-23-41(45(58)55-43(44(57)53-31-35-17-9-7-10-18-35)30-37-32-52-40-22-14-13-21-39(37)40)54-46(59)42(56-48(61)64-50(4,5)6)29-34-24-26-38(27-25-34)62-33-36-19-11-8-12-20-36/h7-14,17-22,24-27,32,41-43,52H,15-16,23,28-31,33H2,1-6H3,(H,51,60)(H,53,57)(H,54,59)(H,55,58)(H,56,61)/t41-,42-,43-/m0/s1
  • InChiKey: QWWUUJBDSFYDPX-SVWSIEHRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl N-[(5S)-6-[[(1S)-2-(benzylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-[[(2S)-3-(4-benzyloxyphenyl)-2-(tert-butoxycarbonylamino)propanoyl]amino]-6-oxo-hexyl]carbamate
  • N-[(5S)-6-[[(1S)-2-(benzylamino)-1-(1H-indol-3-ylmethyl)-2-oxoethyl]amino]-5-[[(2S)-3-(4-benzyloxyphenyl)-2-[[tert-butoxy(oxo)methyl]amino]-1-oxopropyl]amino]-6-oxohexyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(phenylmethylamino)propan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-hexan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
  • N-[(1S)-1-(4-benzoxybenzyl)-2-[[(1S)-1-[[(1S)-2-(benzylamino)-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-5-(tert-butoxycarbonylamino)pentyl]amino]-2-keto-ethyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(phenylmethylamino)propan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-(phenylmethoxy)phenyl]propan-2-yl]carbamate
  • tert-butyl N-[(1S)-2-[[(1S)-5-(tert-butoxycarbonylamino)-1-[[(1S)-1-(1H-indol-3-ylmethyl)-2-oxo-2-(phenylmethylamino)ethyl]carbamoyl]pentyl]amino]-2-oxo-1-[[4-(phenylmethoxy)phenyl]methyl]ethyl]carbamate
  • N-[(1S)-2-[[(1S)-5-[(tert-butoxy-oxomethyl)amino]-1-[[[(1S)-1-(1H-indol-3-ylmethyl)-2-oxo-2-(phenylmethylamino)ethyl]amino]-oxomethyl]pentyl]amino]-2-oxo-1-[[4-(phenylmethoxy)phenyl]methyl]ethyl]carbamic acid tert-butyl ester
  • N-[(1S)-2-[[(1S)-1-[[(1S)-2-(benzylamino)-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-5-(tert-butoxycarbonylamino)pentyl]amino]-1-[4-(benzyloxy)benzyl]-2-keto-ethyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(phenylmethylamino)propan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-hexan-2-yl]amino]-1-oxo-3-[4-(phenylmethoxy)phenyl]propan-2-yl]carbamate

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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1313 0.0732
Echinococcus multilocularis geminin 0.017 0.6826 1
Entamoeba histolytica hypothetical protein 0.0036 0.0878 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1313 0.0732
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0398 0.5
Brugia malayi hypothetical protein 0.0025 0.0398 0.0398
Echinococcus granulosus geminin 0.017 0.6826 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1313 0.0732
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1313 0.0732
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1313 0.0953
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0206 0.8457 1
Schistosoma mansoni hypothetical protein 0.017 0.6826 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0398 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.0241 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.0878 0.5
Brugia malayi hypothetical protein 0.0036 0.0878 0.0878
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0398 0.5
Schistosoma mansoni hypothetical protein 0.017 0.6826 1
Onchocerca volvulus 0.0241 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1313 0.0732
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1313 0.1313
Leishmania major hypothetical protein, conserved 0.0025 0.0398 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0878 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0398 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0398 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0878 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0398 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1313 0.0732
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1313 0.0732

Activities

Activity type Activity value Assay description Source Reference
Fold change (binding) = 1.3 Activation of chymotrypsin-like activity of rabbit reticulocyte 20S proteasome relative to control ChEMBL. 17511440
Fold change (binding) = 1.8 Activation of trypsin-like activity of rabbit reticulocyte 20S proteasome relative to control ChEMBL. 17511440
Inhibition (binding) < 20 % Inhibition of post acid activity of rabbit reticulocyte 20S proteasome at 100 uM ChEMBL. 17511440
Ki (binding) > 100 uM Inhibition of post acid activity of rabbit reticulocyte 20S proteasome ChEMBL. 17511440

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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