Detailed information for compound 416639

Basic information

Technical information
  • TDR Targets ID: 416639
  • Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1 -[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy -1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl] amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxop entan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]a mino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan- 2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-y l]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-o xopentanoic acid
  • MW: 1019.19 | Formula: C48H78N10O14
  • H donors: 13 H acceptors: 14 LogP: -0.69 Rotable bonds: 41
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](O)C)CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N)CC(C)C)C)C
  • InChi: 1S/C48H78N10O14/c1-11-27(8)39(46(69)55-33(20-25(4)5)45(68)58-40(29(10)59)47(70)57-38(26(6)7)48(71)72)56-36(61)23-51-43(66)34(21-30-15-13-12-14-16-30)53-35(60)22-50-41(64)28(9)52-44(67)32(19-24(2)3)54-42(65)31(49)17-18-37(62)63/h12-16,24-29,31-34,38-40,59H,11,17-23,49H2,1-10H3,(H,50,64)(H,51,66)(H,52,67)(H,53,60)(H,54,65)(H,55,69)(H,56,61)(H,57,70)(H,58,68)(H,62,63)(H,71,72)/t27-,28-,29+,31-,32-,33-,34-,38-,39-,40-/m0/s1
  • InChiKey: SUNIUVBCTXJFKB-FLFMCIJZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4S)-4-amino-5-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-benzyl-2-[[2-[[(1S,2S)-1-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid
  • (4S)-4-amino-5-[[(1S)-1-[[[(1S)-2-[[2-[[(1S)-1-benzyl-2-[[2-[[(1S,2S)-1-[[[(1S)-1-[[[(1S,2R)-1-[[[(1S)-1-carboxy-2-methylpropyl]amino]-oxomethyl]-2-hydroxypropyl]amino]-oxomethyl]-3-methylbutyl]amino]-oxomethyl]-2-methylbutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-methyl-2-oxoethyl]amino]-oxomethyl]-3-methylbutyl]amino]-5-oxopentanoic acid
  • (4S)-4-azanyl-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-butan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]amino]-2-oxo-ethyl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-2-oxo-ethyl]amino]-1-oxo-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-5-oxo-pentanoic acid
  • (4S)-4-amino-5-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-benzyl-2-[[2-[[(1S,2S)-1-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-keto-valeric acid
  • (4S)-4-amino-5-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-2-[[2-[[(1S,2S)-1-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid
  • (4S)-4-amino-5-[[(1S)-1-[[[(1S)-2-[[2-[[(1S)-2-[[2-[[(1S,2S)-1-[[[(1S)-1-[[[(1S,2R)-1-[[[(1S)-1-carboxy-2-methylpropyl]amino]-oxomethyl]-2-hydroxypropyl]amino]-oxomethyl]-3-methylbutyl]amino]-oxomethyl]-2-methylbutyl]amino]-2-oxoethyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-2-oxoethyl]amino]-1-methyl-2-oxoethyl]amino]-oxomethyl]-3-methylbutyl]amino]-5-oxopentanoic acid
  • (4S)-4-amino-5-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-(benzyl)-2-[[2-[[(1S,2S)-1-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-keto-valeric acid
  • (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-butan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]amino]-2-oxo-ethyl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-2-oxo-ethyl]amino]-1-oxo-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-5-oxo-pentanoic acid

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 multilocularis ATP dependent DNA helicase PIF1 0.36 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0053 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.36 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.36 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.36 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.36 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.36 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.36 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.36 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.36 1 1
Giardia lamblia Rrm3p helicase 0.36 1 1
Schistosoma mansoni hypothetical protein 0.36 1 1
Brugia malayi MAP kinase sur-1 0.0053 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.36 1 1
Entamoeba histolytica hypothetical protein, conserved 0.36 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 7 % Stimulation of INFgamma production in M199.2.7 T cells at 10 uM by flow cytometry ChEMBL. 17328535
Activity (functional) = 32 % Stimulation of INFgamma production in M77.84 T cells at 10 uM by flow cytometry ChEMBL. 17328535
Activity (functional) = 48 % Stimulation of INFgamma production in M17.29 ELA1 T cells at 10 uM by flow cytometry ChEMBL. 17328535
Activity (functional) = 58 % Stimulation of INFgamma production in CDM41 ELA1 T cells at 10 uM by flow cytometry ChEMBL. 17328535
Activity (functional) = 71 % Stimulation of INFgamma production in MEL1.37 T cells at 10 uM by flow cytometry ChEMBL. 17328535
Activity (functional) = 83 % Stimulation of INFgamma production in M199.3.2 T cells at 10 uM by flow cytometry ChEMBL. 17328535
Ratio (binding) = 0.97 Binding affinity to HLA-A2 in TAP-deficient HLA-A2+T2 cells assessed as fluorescence intensity relative to ELA ChEMBL. 17328535

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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