Detailed information for compound 824530

Basic information

Technical information
  • TDR Targets ID: 824530
  • Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methyl phenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-meth oxyphenyl)acetamide
  • MW: 487.504 | Formula: C27H25N3O6
  • H donors: 1 H acceptors: 3 LogP: 3.36 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)CC1C(=O)N(C(=O)N1Cc1ccc2c(c1)OCO2)c1ccc(cc1)C
  • InChi: 1S/C27H25N3O6/c1-17-3-8-20(9-4-17)30-26(32)22(14-25(31)28-19-6-10-21(34-2)11-7-19)29(27(30)33)15-18-5-12-23-24(13-18)36-16-35-23/h3-13,22H,14-16H2,1-2H3,(H,28,31)
  • InChiKey: AQMQJAXSFARIEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxo-imidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
  • 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide
  • 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-diketo-1-(4-methylphenyl)imidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
  • 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxo-imidazolidin-4-yl]-N-(4-methoxyphenyl)ethanamide
  • C636-2287
  • NCGC00111104-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum DNA topoisomerase 2 0.0122 0.1789 0.1781
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0301 0.5478 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0027 0.0039
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0037 0.0051 0.0091
Brugia malayi Pre-SET motif family protein 0.0251 0.4463 1
Brugia malayi jmjC domain containing protein 0.0115 0.166 0.3706
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2255 0.5042
Plasmodium vivax DNA topoisomerase 3, putative 0.0037 0.0051 0.0041
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0027 0.0098
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0084 0.1023 0.1791
Giardia lamblia DNA topoisomerase III 0.0037 0.0051 0.0282
Brugia malayi Pre-SET motif family protein 0.0036 0.0027 0.0039
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0122 0.1789 0.3995
Leishmania major DNA topoisomerase ii 0.0084 0.1023 0.1791
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0515 0.284
Toxoplasma gondii DNA topoisomerase family protein 0.0037 0.0051 0.0074
Echinococcus multilocularis tumor protein p63 0.0408 0.7691 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0122 0.1789 0.3253
Loa Loa (eye worm) hypothetical protein 0.006 0.0515 0.1134
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4463 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0528 0.1164
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.001 0.0013
Onchocerca volvulus 0.0286 0.5178 1
Chlamydia trachomatis DNA gyrase subunit B 0.0341 0.6311 0.6292
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0782 0.1735
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0122 0.1789 0.3995
Trichomonas vaginalis set domain proteins, putative 0.0286 0.5178 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.052 1 0.5
Brugia malayi jmjC domain containing protein 0.0043 0.0163 0.0343
Mycobacterium ulcerans DNA gyrase subunit B 0.052 1 1
Echinococcus granulosus tumor protein p63 0.0408 0.7691 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0294 0.0382
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0037 0.0051 0.0074
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0027 0.0023
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0122 0.1789 0.3442
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0163 0.0858
Brugia malayi GRF zinc finger family protein 0.0037 0.0051 0.0091
Trypanosoma cruzi DNA topoisomerase II, putative 0.0084 0.1023 0.1791
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0037 0.0051 0.0066
Brugia malayi Probable DNA topoisomerase II 0.0122 0.1789 0.3995
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0027 0.0098
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0122 0.1789 0.2326
Plasmodium vivax DNA gyrase subunit B, putative 0.052 1 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0027 0.0017
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0027 0.0023
Plasmodium falciparum DNA gyrase subunit B 0.052 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0122 0.1789 0.3442
Loa Loa (eye worm) hypothetical protein 0.0084 0.1023 0.2274
Echinococcus multilocularis rho GTPase activating protein 20 0.0037 0.0051 0.0053
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0122 0.1789 0.3442
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0084 0.1023 0.1791
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0037 0.0051 0.0229
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0037 0.0051 0.0229
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0294 0.037
Onchocerca volvulus 0.0036 0.0027 0.0034
Trichomonas vaginalis DNA topoisomerase II, putative 0.0122 0.1789 0.339
Trypanosoma brucei DNA topoisomerase ii 0.0301 0.5478 1
Echinococcus granulosus peregrin 0.0035 0.001 0.0013
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0027 0.0098
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0027 0.0098
Entamoeba histolytica DNA topoisomerase II, putative 0.0122 0.1789 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0163 0.0199
Brugia malayi DNA topoisomerase III 0.0037 0.0051 0.0091
Loa Loa (eye worm) TOPoisomerase family member 0.0122 0.1789 0.3995
Giardia lamblia DNA topoisomerase III 0.0037 0.0051 0.0282
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0122 0.1789 0.2316
Leishmania major mitochondrial DNA topoisomerase II 0.0301 0.5478 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0301 0.5478 1
Onchocerca volvulus 0.0037 0.0051 0.0079
Giardia lamblia DNA topoisomerase II 0.0105 0.1453 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0163 0.0858
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0163 0.0211
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0037 0.0051 0.0053
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0027 0.0032
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.052 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.052 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.166 0.2159
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0163 0.0343
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0037 0.0051 0.0066
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1172 0.6533
Schistosoma mansoni DNA topoisomerase II 0.0122 0.1789 1
Brugia malayi MH2 domain containing protein 0.0144 0.2255 0.5042
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2255 0.5042
Onchocerca volvulus 0.006 0.0515 0.0977
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0027 0.0036
Loa Loa (eye worm) DNA topoisomerase III 0.0037 0.0051 0.0091
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.166 0.2148
Plasmodium falciparum DNA topoisomerase 3, putative 0.0037 0.0051 0.0041
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0179 0.2974 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1023 0.2274
Brugia malayi DNA topoisomerase III beta-1 0.0037 0.0051 0.0091
Trypanosoma cruzi DNA topoisomerase II, putative 0.0084 0.1023 0.1791
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0301 0.5478 1
Plasmodium vivax DNA topoisomerase II, putative 0.0122 0.1789 0.1781

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0032 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1 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) 1.122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 25.1189 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) 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
Potency (functional) 125.8925 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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