Detailed information for compound 1169956

Basic information

Technical information
  • TDR Targets ID: 1169956
  • Name: phenylmethyl (2S)-4-amino-2-[(4-chlorobenzoyl )amino]-4-oxobutanoate
  • MW: 360.792 | Formula: C18H17ClN2O4
  • H donors: 2 H acceptors: 3 LogP: 2.12 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)C[C@@H](C(=O)OCc1ccccc1)NC(=O)c1ccc(cc1)Cl
  • InChi: 1S/C18H17ClN2O4/c19-14-8-6-13(7-9-14)17(23)21-15(10-16(20)22)18(24)25-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H2,20,22)(H,21,23)/t15-/m0/s1
  • InChiKey: XVRMNALUVGTSDV-HNNXBMFYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • phenylmethyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxo-butanoate
  • (2S)-4-amino-2-[[(4-chlorophenyl)-oxomethyl]amino]-4-oxobutanoic acid phenylmethyl ester
  • (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-keto-butyric acid benzyl ester
  • phenylmethyl (2S)-4-amino-2-[(4-chlorophenyl)carbonylamino]-4-oxo-butanoate
  • T5227106
  • ZINC02644797

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
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.106 0.0986
Loa Loa (eye worm) hypothetical protein 0.0028 0.0771 0.0771
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.5989 0.5989
Echinococcus multilocularis lamin dm0 0.0028 0.08 0.08
Echinococcus multilocularis musashi 0.0028 0.08 0.08
Schistosoma mansoni tar DNA-binding protein 0.0197 1 1
Brugia malayi Latrophilin receptor protein 2 0.0015 0.009 0.0008
Loa Loa (eye worm) intermediate filament protein 0.0028 0.08 0.08
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.009 0.009
Echinococcus granulosus tar DNA binding protein 0.0197 1 1
Schistosoma mansoni lamin 0.0028 0.08 0.0716
Loa Loa (eye worm) hypothetical protein 0.0033 0.106 0.106
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.5989 0.5989
Loa Loa (eye worm) hypothetical protein 0.0028 0.08 0.08
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.009 0.0008
Schistosoma mansoni tar DNA-binding protein 0.0197 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.08 0.08
Onchocerca volvulus 0.0028 0.08 0.5
Schistosoma mansoni intermediate filament proteins 0.0028 0.08 0.0716
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1896 0.1896
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.009 0.009
Schistosoma mansoni tar DNA-binding protein 0.0197 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.009 0.009
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1896 0.1828
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0082 0.0082
Onchocerca volvulus 0.0028 0.08 0.5
Echinococcus multilocularis GPCR, family 2 0.0015 0.009 0.009
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.009 0.009
Echinococcus granulosus intermediate filament protein 0.0028 0.08 0.08
Brugia malayi RNA recognition motif domain containing protein 0.0197 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1896 0.1896
Echinococcus granulosus GPCR family 2 0.0015 0.009 0.009
Schistosoma mansoni hypothetical protein 0.0033 0.106 0.0979
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.009 0.009
Loa Loa (eye worm) TAR-binding protein 0.0197 1 1
Schistosoma mansoni lamin 0.0028 0.08 0.0716
Echinococcus granulosus lamin dm0 0.0028 0.08 0.08
Brugia malayi MH2 domain containing protein 0.0123 0.5989 0.5956
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.08 0.0723
Loa Loa (eye worm) RNA binding protein 0.0197 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.009 0.009
Echinococcus granulosus lamin 0.0028 0.08 0.08
Schistosoma mansoni tar DNA-binding protein 0.0197 1 1
Echinococcus multilocularis lamin 0.0028 0.08 0.08
Brugia malayi intermediate filament protein 0.0028 0.08 0.0723
Echinococcus multilocularis tar DNA binding protein 0.0197 1 1
Schistosoma mansoni tar DNA-binding protein 0.0197 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1896 0.1828
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0197 1 1
Brugia malayi TAR-binding protein 0.0197 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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