Detailed information for compound 1286042

Basic information

Technical information
  • TDR Targets ID: 1286042
  • Name: ethyl 4-[[2-[3-(2-methoxyethyl)-1-(3-methylph enyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino ]benzoate
  • MW: 453.488 | Formula: C24H27N3O6
  • H donors: 1 H acceptors: 4 LogP: 2.16 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN1C(CC(=O)Nc2ccc(cc2)C(=O)OCC)C(=O)N(C1=O)c1cccc(c1)C
  • InChi: 1S/C24H27N3O6/c1-4-33-23(30)17-8-10-18(11-9-17)25-21(28)15-20-22(29)27(19-7-5-6-16(2)14-19)24(31)26(20)12-13-32-3/h5-11,14,20H,4,12-13,15H2,1-3H3,(H,25,28)
  • InChiKey: AHGSVGISOFTGRT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[[2-[3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxo-imidazolidin-4-yl]acetyl]amino]benzoate
  • 4-[[2-[3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxo-4-imidazolidinyl]-1-oxoethyl]amino]benzoic acid ethyl ester
  • 4-[[2-[2,5-diketo-3-(2-methoxyethyl)-1-(3-methylphenyl)imidazolidin-4-yl]acetyl]amino]benzoic acid ethyl ester
  • ethyl 4-[2-[3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxo-imidazolidin-4-yl]ethanoylamino]benzoate
  • NCGC00111096-01
  • STK174621
  • C636-2272

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.32 0.6266
Schistosoma mansoni hypothetical protein 0.0015 0.0207 0.0405
Trichomonas vaginalis esterase, putative 0.0043 0.1254 0.0065
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0207 0.0392
Brugia malayi beta-lactamase family protein 0.0043 0.1254 0.2378
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0207 0.0392
Loa Loa (eye worm) hypothetical protein 0.0033 0.0875 0.1658
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.3146 0.5965
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1254 0.0065
Entamoeba histolytica serine/threonine protein kinase, putative 0.0096 0.32 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0207 0.0392
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.32 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1254 0.0065
Loa Loa (eye worm) acetyltransferase 0.0147 0.5107 0.9682
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.32 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0143 0.4953 0.9391
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.32 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.32 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1254 0.2378
Schistosoma mansoni hypothetical protein 0.0033 0.0875 0.1713
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0944 0.1849
Echinococcus granulosus muscleblind protein 0.0151 0.5275 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1254 0.2378
Onchocerca volvulus 0.0043 0.1254 0.392
Onchocerca volvulus 0.0043 0.1254 0.392
Loa Loa (eye worm) hypothetical protein 0.0043 0.1254 0.2378
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.32 1
Mycobacterium ulcerans lipase LipD 0.0043 0.1254 0.5
Loa Loa (eye worm) hypothetical protein 0.0151 0.5275 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.32 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.32 0.6066
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.32 1
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.1107 0.0724
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.145 0.275
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1254 1
Toxoplasma gondii ABC1 family protein 0.0043 0.1254 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.1254 0.5
Echinococcus multilocularis muscleblind protein 0.0151 0.5275 1
Brugia malayi acetyltransferase, GNAT family protein 0.0147 0.5107 0.9682
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.3146 0.6161
Mycobacterium ulcerans hypothetical protein 0.0043 0.1254 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0207 0.0392
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1254 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0207 0.0392
Loa Loa (eye worm) hypothetical protein 0.0043 0.1254 0.2378
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.32 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1254 0.0065
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.32 0.6066
Loa Loa (eye worm) hypothetical protein 0.0151 0.5275 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.3146 0.5965
Giardia lamblia Kinase, PLK 0.0096 0.32 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.145 0.275
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.32 0.6066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.3146 0.6161
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.1398 0.0798
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.32 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1254 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.1254 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1254 0.2378
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1254 0.0065
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.1107 0.5
Onchocerca volvulus 0.0043 0.1254 0.392
Echinococcus multilocularis GPCR, family 2 0.0015 0.0207 0.0392
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0147 0.5107 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.32 0.6066
Brugia malayi beta-lactamase 0.0043 0.1254 0.2378
Loa Loa (eye worm) hypothetical protein 0.0043 0.1254 0.2378
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1254 0.2378
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0207 0.0392
Schistosoma mansoni hypothetical protein 0.0015 0.0207 0.0405
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.145 0.275
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.32 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1254 0.2456
Schistosoma mansoni hypothetical protein 0.0015 0.0207 0.0405
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0944 0.179
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1254 0.2378
Schistosoma mansoni kinase 0.0049 0.1445 0.2829
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1254 0.2456
Brugia malayi beta-lactamase family protein 0.0043 0.1254 0.2378
Brugia malayi hypothetical protein 0.0035 0.0944 0.179
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0147 0.5107 0.9682
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.1398 0.0798
Echinococcus multilocularis muscleblind protein 1 0.0151 0.5275 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.3146 0.6161
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0875 0.1658
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0207 0.0392
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.3146 0.5965
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.145 0.275
Loa Loa (eye worm) hypothetical protein 0.0043 0.1254 0.2378
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.1241 0.2354
Loa Loa (eye worm) hypothetical protein 0.0043 0.1254 0.2378
Trypanosoma brucei polo-like protein kinase 0.0096 0.32 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.3146 0.5965
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1254 0.5
Brugia malayi Muscleblind-like protein 0.0151 0.5275 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0944 0.179
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0207 0.0392
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1254 0.0065
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0096 0.32 1
Echinococcus granulosus GPCR family 2 0.0015 0.0207 0.0392
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.3146 0.5965
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.3146 0.5965
Schistosoma mansoni hypothetical protein 0.0015 0.0207 0.0405
Loa Loa (eye worm) beta-lactamase 0.0043 0.1254 0.2378
Schistosoma mansoni hypothetical protein 0.0035 0.0944 0.1849

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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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