Detailed information for compound 1551804

Basic information

Technical information
  • TDR Targets ID: 1551804
  • Name: N,N'-diethyl-1-[1-(4-hexoxyphenyl)-2,5-dioxop yrrolidin-3-yl]sulfanylmethanimidamide
  • MW: 405.554 | Formula: C21H31N3O3S
  • H donors: 1 H acceptors: 2 LogP: 4.25 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCOc1ccc(cc1)N1C(=O)CC(C1=O)SC(=NCC)NCC
  • InChi: 1S/C21H31N3O3S/c1-4-7-8-9-14-27-17-12-10-16(11-13-17)24-19(25)15-18(20(24)26)28-21(22-5-2)23-6-3/h10-13,18H,4-9,14-15H2,1-3H3,(H,22,23)
  • InChiKey: SINCGSIIDIPGQV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N'-diethyl-1-[1-(4-hexoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-formamidine
  • N,N'-diethyl-1-[[1-(4-hexoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thio]formamidine
  • N,N'-diethyl-1-[[1-(4-hexoxyphenyl)-2,5-diketo-pyrrolidin-3-yl]thio]formamidine
  • N,N'-diethyl-1-[1-(4-hexoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-methanimidamide
  • 1-[4-(hexyloxy)phenyl]-2,5-dioxopyrrolidin-3-yl N,N'-diethylimidothiocarbamate
  • MLS000728079
  • SMR000306772
  • A1165/0054304

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0182 0.4112 0.4112
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.067 0.2355
Loa Loa (eye worm) animal heme peroxidase 0.0374 1 1
Onchocerca volvulus Peroxidase homolog 0.0374 1 1
Onchocerca volvulus Dual oxidase homolog 0.0374 1 1
Brugia malayi Blistered cuticle protein 3 0.0374 1 1
Trypanosoma brucei prolyl endopeptidase 0.0141 0.2845 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0928 0.0928
Onchocerca volvulus 0.0084 0.1107 0.1107
Brugia malayi Peroxidasin 0.0374 1 1
Brugia malayi Animal haem peroxidase family protein 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0182 0.4112 0.4112
Brugia malayi Animal haem peroxidase family protein 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0141 0.2845 0.2845
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.067 0.0784
Loa Loa (eye worm) animal heme peroxidase 0.0374 1 1
Onchocerca volvulus 0.0084 0.1107 0.1107
Schistosoma mansoni peroxidasin 0.0374 1 1
Echinococcus granulosus prolyl endopeptidase 0.0141 0.2845 0.2845
Schistosoma mansoni peroxidasin 0.0374 1 1
Echinococcus multilocularis prolyl endopeptidase 0.0141 0.2845 0.2845
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.067 0.067
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0182 0.4112 0.4112
Brugia malayi Animal haem peroxidase family protein 0.0374 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0064 0.0485 0.5
Onchocerca volvulus Prolyl endopeptidase homolog 0.0141 0.2845 0.2845
Echinococcus multilocularis peroxidasin 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Trypanosoma cruzi prolyl endopeptidase 0.0141 0.2845 1
Echinococcus granulosus peroxidasin 0.0374 1 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.067 0.067
Loa Loa (eye worm) blistered cuticle protein 3 0.0374 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.067 0.0784
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0182 0.4112 0.4112
Echinococcus multilocularis geminin 0.0205 0.4796 0.4796
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.067 0.0784
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Onchocerca volvulus Peroxidase homolog 0.0374 1 1
Onchocerca volvulus 0.0374 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.4796 0.4796
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.067 0.0784
Onchocerca volvulus Chorion peroxidase homolog 0.0374 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0084 0.1107 0.1107
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0141 0.2845 0.2845
Onchocerca volvulus Peroxidasin homolog 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Toxoplasma gondii prolyl endopeptidase 0.0141 0.2845 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0182 0.4112 0.4112
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0182 0.4112 0.4112
Onchocerca volvulus 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0084 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0084 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0141 0.2845 0.2845
Echinococcus granulosus geminin 0.0205 0.4796 0.4796
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0114 0.2023 1
Brugia malayi Cation transporter family protein 0.0084 0.1107 0.1107
Onchocerca volvulus 0.0084 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0141 0.2845 0.2845
Brugia malayi Animal haem peroxidase family protein 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0064 0.0485 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0374 1 1
Onchocerca volvulus Peroxidasin homolog 0.0374 1 1
Brugia malayi prolyl oligopeptidase family protein 0.007 0.067 0.067
Brugia malayi Animal haem peroxidase family protein 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1107 0.1107
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.067 0.0784
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0141 0.2845 1
Schistosoma mansoni hypothetical protein 0.0205 0.4796 0.4796
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.067 0.067
Giardia lamblia High cysteine protein 0.0048 0 0.5
Onchocerca volvulus 0.0374 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.6513 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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