Detailed information for compound 13483

Basic information

Technical information
  • TDR Targets ID: 13483
  • Name: (2S)-2-[[2-[(2-acetamidoacetyl)-methylamino]a cetyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpr opan-2-yl]-4-methylpentanamide
  • MW: 447.528 | Formula: C22H33N5O5
  • H donors: 4 H acceptors: 5 LogP: 0.42 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)CN(C(=O)CNC(=O)C)C)C
  • InChi: 1S/C22H33N5O5/c1-14(2)10-18(25-19(29)13-27(4)20(30)12-24-15(3)28)22(32)26-17(21(23)31)11-16-8-6-5-7-9-16/h5-9,14,17-18H,10-13H2,1-4H3,(H2,23,31)(H,24,28)(H,25,29)(H,26,32)/t17-,18-/m0/s1
  • InChiKey: KBUGCIFYJCKACR-ROUUACIJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[2-[(2-acetamidoacetyl)-methyl-amino]acetyl]amino]-N-[(1S)-2-amino-1-benzyl-2-oxo-ethyl]-4-methyl-pentanamide
  • (2S)-2-[[2-[(2-acetamido-1-oxoethyl)-methylamino]-1-oxoethyl]amino]-N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-4-methylpentanamide
  • (2S)-2-[2-[2-acetamidoethanoyl(methyl)amino]ethanoylamino]-N-[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]-4-methyl-pentanamide
  • (2S)-2-[[2-[(2-acetamidoacetyl)-methyl-amino]acetyl]amino]-N-[(1S)-2-amino-1-benzyl-2-keto-ethyl]-4-methyl-valeramide
  • (2S)-2-[[2-[(2-acetamidoacetyl)-methyl-amino]acetyl]amino]-N-[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-4-methyl-pentanamide
  • (2S)-2-[[2-[(2-acetamido-1-oxoethyl)-methylamino]-1-oxoethyl]amino]-N-[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-4-methylpentanamide
  • (2S)-2-[[2-[(2-acetamidoacetyl)-methyl-amino]acetyl]amino]-N-[(1S)-2-amino-1-(benzyl)-2-keto-ethyl]-4-methyl-valeramide
  • (2S)-2-[2-(2-acetamidoethanoyl-methyl-amino)ethanoylamino]-N-[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]-4-methyl-pentanamide

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) hypothetical protein 0.0026 0.0093 0.0173
Echinococcus multilocularis transmembrane protease serine 3 0.0101 0.0877 0.0877
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Brugia malayi intermediate filament protein 0.0026 0.0093 0.0173
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0026 0.0088 0.0164
Loa Loa (eye worm) hypothetical protein 0.0037 0.0206 0.0383
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0093 0.0173
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0323 0.3184 0.5916
Onchocerca volvulus 0.0535 0.5382 1
Loa Loa (eye worm) hypothetical protein 0.0535 0.5382 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Echinococcus granulosus Mastin 0.0101 0.0877 0.1629
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0101 0.0877 0.0877
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Brugia malayi hypothetical protein 0.0101 0.0877 0.1629
Schistosoma mansoni hypothetical protein 0.0101 0.0877 0.1629
Echinococcus granulosus intermediate filament protein 0.0026 0.0093 0.0173
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0101 0.0877 0.1629
Schistosoma mansoni lamin 0.0026 0.0093 0.0173
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0093 0.0173
Onchocerca volvulus 0.0101 0.0877 0.1482
Onchocerca volvulus 0.0101 0.0877 0.1482
Brugia malayi Trypsin family protein 0.0101 0.0877 0.1629
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0323 0.3184 0.5916
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0206 0.0383
Echinococcus granulosus enteropeptidase 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Echinococcus granulosus lamin 0.0026 0.0093 0.0173
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0101 0.0877 0.1629
Echinococcus multilocularis lamin 0.0026 0.0093 0.0093
Echinococcus granulosus tissue type plasminogen activator 0.0535 0.5382 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0323 0.3184 0.5916
Echinococcus granulosus transmembrane protease serine 3 0.0101 0.0877 0.1629
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Brugia malayi Trypsin family protein 0.0101 0.0877 0.1629
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Echinococcus multilocularis glycoprotein Antigen 5 0.0101 0.0877 0.0877
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0323 0.3184 0.3184
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Loa Loa (eye worm) trypsin family protein 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Brugia malayi Trypsin-like protease protein 5 0.0101 0.0877 0.1629
Leishmania major hypothetical protein, conserved 0.0535 0.5382 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0093 0.0173
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0323 0.3184 0.5143
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0535 0.5382 1
Echinococcus granulosus glycoprotein Antigen 5 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0323 0.3184 0.5
Echinococcus granulosus lamin dm0 0.0026 0.0093 0.0173
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0323 0.3184 0.5
Brugia malayi Trypsin family protein 0.0101 0.0877 0.1629
Mycobacterium ulcerans hypothetical protein 0.0101 0.0877 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0323 0.3184 0.5143
Schistosoma mansoni intermediate filament proteins 0.0026 0.0093 0.0173
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0323 0.3184 0.5
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0323 0.3184 0.5916
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.0877
Echinococcus multilocularis tissue type plasminogen activator 0.0535 0.5382 0.5382
Schistosoma mansoni hypothetical protein 0.0037 0.0206 0.0383
Echinococcus multilocularis musashi 0.0026 0.0093 0.0093
Onchocerca volvulus 0.0101 0.0877 0.1482
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Brugia malayi Protein kinase domain containing protein 0.0535 0.5382 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Loa Loa (eye worm) TK/ROR protein kinase 0.0535 0.5382 1
Trypanosoma cruzi hypothetical protein, conserved 0.0535 0.5382 1
Brugia malayi Trypsin family protein 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Echinococcus multilocularis Mastin 0.0101 0.0877 0.0877
Onchocerca volvulus 0.0101 0.0877 0.1482
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0323 0.3184 1
Toxoplasma gondii kringle domain-containing protein 0.0535 0.5382 1
Brugia malayi Kringle domain containing protein 0.0535 0.5382 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0384 0.0713
Echinococcus multilocularis lamin dm0 0.0026 0.0093 0.0093
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Plasmodium falciparum cysteine repeat modular protein 1 0.0535 0.5382 1
Onchocerca volvulus 0.0101 0.0877 0.1482
Schistosoma mansoni hypothetical protein 0.0101 0.0877 0.1629
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0101 0.0877 0.1629
Schistosoma mansoni lamin 0.0026 0.0093 0.0173
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0384 0.0713
Echinococcus multilocularis enteropeptidase 0.0101 0.0877 0.0877
Schistosoma mansoni hypothetical protein 0.0535 0.5382 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0384 0.0713
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0323 0.3184 0.5916
Loa Loa (eye worm) hypothetical protein 0.0054 0.0384 0.0713
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0323 0.3184 0.5916
Onchocerca volvulus 0.0101 0.0877 0.1482

Activities

Activity type Activity value Assay description Source Reference
clogP = 0.09 Calculated partition coefficient (clogP) (MlogP) ChEMBL. 10633041
logD = 0.05 Distribution coefficient between n-octanol and hanks buffered saline solution ChEMBL. 10633041

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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