Detailed information for compound 1228265

Basic information

Technical information
  • TDR Targets ID: 1228265
  • Name: [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(benzoylamino)-3-methylbutanoate
  • MW: 394.464 | Formula: C23H26N2O4
  • H donors: 1 H acceptors: 3 LogP: 3.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC([C@@H](C(=O)OCC(=O)N1CCCc2c1cccc2)NC(=O)c1ccccc1)C
  • InChi: 1S/C23H26N2O4/c1-16(2)21(24-22(27)18-10-4-3-5-11-18)23(28)29-15-20(26)25-14-8-12-17-9-6-7-13-19(17)25/h3-7,9-11,13,16,21H,8,12,14-15H2,1-2H3,(H,24,27)/t21-/m0/s1
  • InChiKey: OMYHTQCVXDCVKG-NRFANRHFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl] (2S)-2-(benzoylamino)-3-methyl-butanoate
  • (2S)-3-methyl-2-[(oxo-phenylmethyl)amino]butanoic acid [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] ester
  • (2S)-2-(benzoylamino)-3-methyl-butyric acid [2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl] ester
  • [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl] (2S)-3-methyl-2-(phenylcarbonylamino)butanoate
  • SMR000260430
  • T0511-5498
  • ZINC03266400
  • MLS000391394

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

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
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0149 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0486 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0486 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0486 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.3673 0.3577
Leishmania major DNA polymerase eta, putative 0.0023 0.0486 1
Echinococcus multilocularis dna polymerase eta 0.0023 0.0486 0.0343
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0486 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0486 0.0958
Echinococcus multilocularis geminin 0.0165 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0149 0.5
Brugia malayi TAR-binding protein 0.0071 0.3673 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0486 1
Trypanosoma brucei unspecified product 0.0023 0.0486 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0486 1
Echinococcus multilocularis tar DNA binding protein 0.0071 0.3673 0.3577
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0486 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0486 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0486 1
Echinococcus granulosus dna polymerase eta 0.0023 0.0486 0.0343
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0486 0.0343
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0486 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0486 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0486 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0149 0.3062
Echinococcus granulosus tar DNA binding protein 0.0071 0.3673 0.3577
Schistosoma mansoni tar DNA-binding protein 0.0071 0.3673 0.3577
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0486 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0486 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0486 1
Schistosoma mansoni hypothetical protein 0.0165 1 1
Schistosoma mansoni hypothetical protein 0.0165 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.3673 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.3673 0.3577
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0486 1
Leishmania major DNA polymerase kappa, putative 0.0023 0.0486 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0486 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0486 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0486 0.0958
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0486 1
Toxoplasma gondii exonuclease III APE 0.0018 0.0149 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0486 0.0958
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0486 0.0343
Schistosoma mansoni tar DNA-binding protein 0.0071 0.3673 0.3577
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0149 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0486 0.0958
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0486 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0486 1
Loa Loa (eye worm) TAR-binding protein 0.0071 0.3673 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0486 0.0343
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0486 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.3673 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0486 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0486 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0486 0.0343
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0149 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0486 1
Loa Loa (eye worm) RNA binding protein 0.0071 0.3673 1
Schistosoma mansoni DNA polymerase eta 0.0023 0.0486 0.0343
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0486 1
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0486 0.0343
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0486 1
Brugia malayi RNA binding protein 0.0071 0.3673 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.0486 0.0343
Schistosoma mansoni tar DNA-binding protein 0.0071 0.3673 0.3577
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0486 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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