Detailed information for compound 162088

Basic information

Technical information
  • TDR Targets ID: 162088
  • Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(5-hydroxy-4-oxopyr an-2-yl)methoxycarbonylamino]-3-phenylpropano yl]amino]-3-phenylpropanoyl]amino]-3-(4-hydro xyphenyl)propanoic acid
  • MW: 643.64 | Formula: C34H33N3O10
  • H donors: 6 H acceptors: 8 LogP: 3.41 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 3
  • SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1occ(c(=O)c1)O)Cc1ccccc1
  • InChi: 1S/C34H33N3O10/c38-24-13-11-23(12-14-24)17-28(33(43)44)36-31(41)26(15-21-7-3-1-4-8-21)35-32(42)27(16-22-9-5-2-6-10-22)37-34(45)47-19-25-18-29(39)30(40)20-46-25/h1-14,18,20,26-28,38,40H,15-17,19H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)/t26-,27-,28-/m0/s1
  • InChiKey: LSRFHZYJGFZNDW-KCHLEUMXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-[[(2S)-2-[(5-hydroxy-4-oxo-pyran-2-yl)methoxycarbonylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(5-hydroxy-4-oxo-2-pyranyl)methoxy-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[(5-hydroxy-4-keto-pyran-2-yl)methoxycarbonylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tyrosinase precursor Get druggable targets OG5_137498 All targets in OG5_137498
Schistosoma japonicum ko:K00505 tyrosinase [EC1.14.18.1], putative Get druggable targets OG5_137498 All targets in OG5_137498
Schistosoma mansoni tyrosinase precursor Get druggable targets OG5_137498 All targets in OG5_137498
Schistosoma japonicum ko:K00505 tyrosinase [EC1.14.18.1], putative Get druggable targets OG5_137498 All targets in OG5_137498
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
Brugia malayi MH2 domain containing protein 0.0117 0.2097 1
Brugia malayi hypothetical protein 0.0035 0.0525 0.2503
Loa Loa (eye worm) tyrosinase 1 0.0111 0.1984 0.9463
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.2097 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0111 0.1984 0.9463
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0111 0.1984 0.9463
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0111 0.1984 0.9463
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0111 0.1984 0.9463
Loa Loa (eye worm) hypothetical protein 0.0111 0.1984 0.9463
Loa Loa (eye worm) ShTK domain-containing protein 0.0111 0.1984 0.9463
Onchocerca volvulus 0.0111 0.1984 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0525 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0525 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0525 0.0525
Onchocerca volvulus 0.0111 0.1984 0.5
Onchocerca volvulus 0.0111 0.1984 0.5
Brugia malayi Common central domain of tyrosinase family protein 0.0111 0.1984 0.9463
Brugia malayi ShTK domain containing protein 0.0111 0.1984 0.9463
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0111 0.1984 0.9463
Loa Loa (eye worm) hypothetical protein 0.0111 0.1984 0.9463
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0525 1
Schistosoma mansoni hypothetical protein 0.0035 0.0525 0.0525
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.2097 1
Entamoeba histolytica hypothetical protein 0.0035 0.0525 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0525 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0525 1
Schistosoma mansoni tyrosinase precursor 0.0528 1 1
Onchocerca volvulus 0.0111 0.1984 0.5

Activities

Activity type Activity value Assay description Source Reference
Cell survival (functional) = 91.6200000000001 % Cytotoxicity of compound against Melan-a cells determined as percent cell survival at 1 ppm ChEMBL. 15125944
Cell survival (functional) = 94.6600000000001 % Cytotoxicity of compound against Melan-a cells determined as percent cell survival at 10 ppm ChEMBL. 15125944
Cell survival (functional) = 104.36 % Cytotoxicity of compound against Melan-a cells determined as percent cell survival at 100 ppm ChEMBL. 15125944
IC50 (binding) = 0.33 uM Inhibitory activity against mushroom tyrosinase ChEMBL. 15125944
IC50 (binding) = 0.33 uM Inhibitory activity against mushroom tyrosinase ChEMBL. 15125944

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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