Detailed information for compound 1381116

Basic information

Technical information
  • TDR Targets ID: 1381116
  • Name: 1-di(phenyl)phosphoryl-N,N-diethylcyclobutane -1-carboxamide
  • MW: 355.41 | Formula: C21H26NO2P
  • H donors: 0 H acceptors: 2 LogP: 3.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)C1(CCC1)P(=O)(c1ccccc1)c1ccccc1)CC
  • InChi: 1S/C21H26NO2P/c1-3-22(4-2)20(23)21(16-11-17-21)25(24,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,3-4,11,16-17H2,1-2H3
  • InChiKey: MGWNSTPKSZCDFT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-di(phenyl)phosphoryl-N,N-diethyl-cyclobutane-1-carboxamide
  • 1-di(phenyl)phosphoryl-N,N-diethyl-1-cyclobutanecarboxamide
  • AG-389/32150039
  • 1-(Diphenyl-phosphinoyl)-cyclobutanecarboxylic acid diethylamide
  • MLS001049269
  • SMR000427641
  • STOCK1S-87036
  • Oprea1_405819

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide 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
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0207 0.2502 1
Schistosoma mansoni hypothetical protein 0.0341 0.4302 0.4302
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0189 0.2251 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.0002 0.0008
Loa Loa (eye worm) hypothetical protein 0.0055 0.0457 0.1063
Mycobacterium ulcerans phosphoglycerate kinase 0.0189 0.2251 0.8995
Echinococcus granulosus dna polymerase kappa 0.0021 0.0002 0.0002
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.035 0.0975
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0207 0.2502 1
Schistosoma mansoni importin beta-1 0.0032 0.0144 0.0144
Leishmania major importin beta-1 subunit, putative 0.0026 0.0063 0.0271
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.035 0.1397
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0207 0.2502 0.5816
Leishmania major phosphoglycerate kinase B, cytosolic 0.0189 0.2251 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0207 0.2502 1
Entamoeba histolytica hypothetical protein 0.0043 0.0298 0.1192
Echinococcus granulosus snurportin 1 0.0341 0.4302 0.4302
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0144 0.0632
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.0002 0.0008
Brugia malayi Importin beta-1 subunit 0.0032 0.0144 0.0576
Brugia malayi RNA, U transporter 1 0.0091 0.0936 0.3742
Echinococcus multilocularis neuropeptide s receptor 0.0513 0.6607 0.6607
Echinococcus multilocularis expressed protein 0.0414 0.5278 0.5278
Schistosoma mansoni microtubule-associated protein tau 0.0765 1 1
Trypanosoma brucei phosphoglycerate kinase 0.0189 0.2251 1
Echinococcus multilocularis neuropeptide receptor A26 0.0513 0.6607 0.6607
Echinococcus granulosus phosphoglycerate kinase 1 0.0189 0.2251 0.2251
Schistosoma mansoni DNA polymerase eta 0.005 0.0382 0.0382
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0207 0.2502 1
Schistosoma mansoni phosphoglycerate kinase 0.0189 0.2251 0.2251
Loa Loa (eye worm) hypothetical protein 0.005 0.0382 0.0887
Loa Loa (eye worm) acetyltransferase 0.0161 0.1875 0.4357
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0298 0.0298
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0069 0.0645 0.2861
Trypanosoma cruzi DNA polymerase eta, putative 0.005 0.0382 0.1688
Treponema pallidum phosphoglycerate kinase 0.0189 0.2251 0.5
Trypanosoma brucei phosphoglycerate kinase 0.0189 0.2251 1
Echinococcus granulosus neuropeptide receptor A26 0.0513 0.6607 0.6607
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0064 0.0574 0.2542
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0298 0.0298
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0189 0.2251 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.005 0.0382 0.1525
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0144 0.0144
Schistosoma mansoni phosphoglycerate kinase 0.0189 0.2251 0.2251
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0144 0.0632
Chlamydia trachomatis phosphoglycerate kinase 0.0189 0.2251 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0063 0.0251
Entamoeba histolytica hypothetical protein 0.0043 0.0298 0.1192
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0002 0.0002
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0063 0.0251
Trypanosoma brucei phosphoglycerate kinase 0.0069 0.0645 0.2861
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0064 0.0574 0.2293
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0161 0.1875 0.1875
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0069 0.0645 0.2861
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0143 0.1643 0.7296
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0069 0.0645 0.2861
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0063 0.0251
Echinococcus granulosus neuropeptide s receptor 0.0513 0.6607 0.6607
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0002 0.0002
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0002 0.0002
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0207 0.2502 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0207 0.2502 1
Brugia malayi Phosphoglycerate kinase 0.0189 0.2251 0.8996
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0189 0.2251 0.8996
Trypanosoma brucei phosphoglycerate kinase, putative 0.0069 0.0645 0.2861
Echinococcus multilocularis microtubule associated protein 2 0.0765 1 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0161 0.1875 0.1875
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0189 0.2251 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0207 0.2502 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0069 0.0645 0.2861
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0189 0.2251 1
Onchocerca volvulus 0.0207 0.2502 0.5
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0069 0.0645 0.2861
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.035 0.0975
Entamoeba histolytica hypothetical protein 0.0043 0.0298 0.1192
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0457 0.1063
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0189 0.2251 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0064 0.0574 0.2542
Brugia malayi Phosphoglycerate kinase 0.0069 0.0645 0.258
Schistosoma mansoni hypothetical protein 0.0188 0.224 0.224
Leishmania major phosphoglycerate kinase C, glycosomal 0.0189 0.2251 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.0297 0.1186
Entamoeba histolytica phosphoglycerate kinase, putative 0.0189 0.2251 0.8996
Trypanosoma brucei DNA polymerase eta, putative 0.005 0.0382 0.1688
Echinococcus granulosus geminin 0.0188 0.224 0.224
Entamoeba histolytica hypothetical protein 0.0043 0.0298 0.1192
Echinococcus granulosus expressed protein 0.0414 0.5278 0.5278
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0207 0.2502 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.0297 0.0724
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0189 0.2251 1
Schistosoma mansoni hypothetical protein 0.0038 0.0222 0.0222
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0189 0.2251 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0035 0.0183 0.0806
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.0002 0.0008
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0207 0.2502 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0064 0.0574 0.2293
Echinococcus multilocularis geminin 0.0188 0.224 0.224
Trypanosoma cruzi hypothetical protein, conserved 0.0064 0.0574 0.2542
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0298 0.0298
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0002 0.0004
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0002 0.0002
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0069 0.0645 0.2861
Giardia lamblia Phosphoglycerate kinase 0.0189 0.2251 0.8995
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.035 0.0975
Brugia malayi acetyltransferase, GNAT family protein 0.0161 0.1875 0.7492
Leishmania major hypothetical protein, conserved 0.0064 0.0574 0.2542
Loa Loa (eye worm) hypothetical protein 0.0038 0.0222 0.0517
Echinococcus granulosus histone acetyltransferase KAT2B 0.0156 0.1814 0.1814
Echinococcus multilocularis dna polymerase eta 0.005 0.0382 0.0382
Echinococcus multilocularis snurportin 1 0.0341 0.4302 0.4302
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.035 0.035
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0457 0.1828
Schistosoma mansoni hypothetical protein 0.0043 0.0298 0.0298
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0063 0.0271
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0207 0.2502 1
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.0297 0.1179
Plasmodium vivax phosphoglycerate kinase, putative 0.0189 0.2251 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0035 0.0183 0.0186
Loa Loa (eye worm) hypothetical protein 0.0189 0.2251 0.5232
Plasmodium falciparum phosphoglycerate kinase 0.0189 0.2251 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.035 0.1397
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0002 0.0008
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0207 0.2502 1
Leishmania major DNA polymerase eta, putative 0.005 0.0382 0.1688
Leishmania major DNA polymerase eta, putative 0.0035 0.0183 0.0806
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0457 0.1828
Echinococcus multilocularis phosphoglycerate kinase 1 0.0189 0.2251 0.2251
Echinococcus granulosus dna polymerase eta 0.005 0.0382 0.0382
Schistosoma mansoni hypothetical protein 0.0188 0.224 0.224
Entamoeba histolytica hypothetical protein 0.0026 0.0063 0.0251
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0222 0.0888
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0189 0.2251 0.8996
Echinococcus granulosus importin subunit beta 1 0.0032 0.0144 0.0144
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0002 0.0002
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0341 0.4302 1
Brugia malayi hypothetical protein 0.0043 0.0298 0.1192
Loa Loa (eye worm) hypothetical protein 0.0032 0.0144 0.0335

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3264 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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