Detailed information for compound 1272806

Basic information

Technical information
  • TDR Targets ID: 1272806
  • Name: N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3 -(3-oxo-1H-isoindol-2-yl)propanamide
  • MW: 446.495 | Formula: C26H26N2O5
  • H donors: 1 H acceptors: 2 LogP: 3.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(N1Cc2c(C1=O)cccc2)CC(=O)Nc1ccc(c(c1)OC)OC
  • InChi: 1S/C26H26N2O5/c1-31-20-11-8-17(9-12-20)22(28-16-18-6-4-5-7-21(18)26(28)30)15-25(29)27-19-10-13-23(32-2)24(14-19)33-3/h4-14,22H,15-16H2,1-3H3,(H,27,29)
  • InChiKey: WYEBTDFHMJMUKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-(1-oxoisoindolin-2-yl)propanamide
  • N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-(1-oxo-2-isoindolinyl)propanamide
  • N-(3,4-dimethoxyphenyl)-3-(1-ketoisoindolin-2-yl)-3-(4-methoxyphenyl)propionamide
  • E787-0012
  • NCGC00141647-01

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0296 0.1124 0.1013
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.1719 0.7905 0.7879
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.044 0.181 0.5
Giardia lamblia Grp94/Hsp90 0.1719 0.7905 0.7443
Trichomonas vaginalis DNA topoisomerase II, putative 0.044 0.181 0.0869
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0402 0.0402
Giardia lamblia Heat shock protein HSP 90-alpha 0.2158 1 1
Loa Loa (eye worm) heat shock protein 75 0.0884 0.393 0.393
Leishmania major heat shock protein 83-1 0.2158 1 1
Echinococcus granulosus endoplasmin 0.1719 0.7905 0.7879
Loa Loa (eye worm) hypothetical protein 0.044 0.181 0.181
Leishmania major heat shock protein 83-1 0.2158 1 1
Trichomonas vaginalis sensor histidine kinase, putative 0.044 0.181 0.0869
Trypanosoma brucei heat shock protein, putative 0.2158 1 1
Echinococcus granulosus heat shock protein 90 0.2158 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.044 0.181 0.1708
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0884 0.393 1
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0884 0.393 0.3854
Leishmania major heat shock protein 83-1 0.2158 1 1
Trypanosoma brucei heat shock protein, putative 0.2158 1 1
Echinococcus granulosus heat shock protein 90 0.1719 0.7905 0.7879
Echinococcus multilocularis heat shock protein 0.2158 1 1
Entamoeba histolytica heat shock protein 90, putative 0.2158 1 1
Plasmodium vivax heat shock protein 90, putative 0.0884 0.393 0.2588
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.044 0.181 0.1708
Plasmodium vivax heat shock protein, putative 0.0884 0.393 0.2588
Schistosoma mansoni endoplasmin 0.2158 1 1
Plasmodium falciparum heat shock protein 90 0.2158 1 1
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.044 0.181 0.0869
Trypanosoma brucei heat shock protein, putative 0.2158 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.044 0.181 0.181
Leishmania major heat shock protein 83-1 0.2158 1 1
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.044 0.181 0.0869
Brugia malayi MH2 domain containing protein 0.0144 0.0402 0.0283
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.1719 0.7905 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.044 0.181 0.1708
Schistosoma mansoni voltage-gated potassium channel 0.0086 0.0123 0.0123
Echinococcus multilocularis heat shock protein 90 0.1719 0.7905 0.7879
Schistosoma mansoni pyruvate dehydrogenase 0.044 0.181 0.181
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.044 0.181 0.0869
Echinococcus multilocularis heat shock protein 90 0.2158 1 1
Echinococcus granulosus heat shock protein 0.2158 1 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.1719 0.7905 0.7443
Schistosoma mansoni voltage-gated potassium channel 0.0323 0.1253 0.1253
Trypanosoma cruzi heat shock protein 90, putative 0.2158 1 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.0938 0.0938
Brugia malayi DNA topoisomerase II, alpha isozyme 0.044 0.181 0.1708
Trichomonas vaginalis endoplasmin, putative 0.1324 0.6024 0.5567
Echinococcus granulosus DNA topoisomerase 2 alpha 0.044 0.181 0.1708
Toxoplasma gondii heat shock protein 75, putative 0.0884 0.393 0.2588
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0884 0.393 0.3854
Schistosoma mansoni voltage-gated potassium channel 0.0323 0.1253 0.1253
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0296 0.1124 0.1013
Plasmodium vivax heat shock protein 86, putative 0.2158 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0086 0.0123 0.0123
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.044 0.181 0.1708
Leishmania major heat shock protein 83-1 0.2158 1 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.1719 0.7905 1
Treponema pallidum heat shock protein 90 0.1719 0.7905 1
Toxoplasma gondii heat shock protein 90, putative 0.2158 1 1
Schistosoma mansoni DNA topoisomerase II 0.044 0.181 0.181
Giardia lamblia Heat shock protein HSP 90-alpha 0.1719 0.7905 0.7443
Onchocerca volvulus DNA topoisomerase 2 homolog 0.044 0.181 0.4606
Entamoeba histolytica heat shock protein 90, putative 0.2158 1 1
Schistosoma mansoni heat shock protein 0.2158 1 1
Trichomonas vaginalis receptor histidine kinase, putative 0.044 0.181 0.0869
Toxoplasma gondii heat shock protein HSP90 0.2158 1 1
Brugia malayi kinase, mitochondrial precursor 0.044 0.181 0.1708
Leishmania major heat shock protein 83-1 0.2158 1 1
Trypanosoma brucei heat shock protein, putative 0.2158 1 1
Plasmodium falciparum endoplasmin, putative 0.1324 0.6024 0.5145
Onchocerca volvulus DNA topoisomerase 2 homolog 0.044 0.181 0.4606
Trypanosoma cruzi heat shock protein 90, putative 0.1719 0.7905 0.7443
Trypanosoma brucei heat shock protein 84, putative 0.0884 0.393 0.2588
Echinococcus multilocularis endoplasmin 0.1719 0.7905 0.7879
Leishmania major heat shock protein 83-1 0.2158 1 1
Plasmodium falciparum heat shock protein 90, putative 0.0884 0.393 0.2588
Leishmania major heat shock protein 83-1 0.2158 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.2158 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.044 0.181 0.5
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.044 0.181 0.4606
Echinococcus granulosus tumor protein p63 0.0408 0.166 0.1556
Brugia malayi Hsp90 protein 0.0884 0.393 0.3854
Trypanosoma brucei heat shock protein, putative 0.2158 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.1274 0.5786 0.4855
Brugia malayi heat shock protein 90 0.2158 1 1
Leishmania major heat shock protein 83-1 0.2158 1 1
Trichomonas vaginalis heat shock protein, putative 0.1719 0.7905 0.7665
Echinococcus multilocularis tumor protein p63 0.0408 0.166 0.1556
Schistosoma mansoni endoplasmin 0.2158 1 1
Trichomonas vaginalis heat shock protein, putative 0.1719 0.7905 0.7665
Chlamydia trachomatis DNA gyrase subunit B 0.044 0.181 0.5
Loa Loa (eye worm) hypothetical protein 0.044 0.181 0.181
Trichomonas vaginalis heat shock protein, putative 0.1324 0.6024 0.5567
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0402 0.0402
Trichomonas vaginalis receptor histidine kinase, putative 0.044 0.181 0.0869
Leishmania major heat shock protein 83-1 0.2158 1 1
Schistosoma mansoni heat shock protein 0.2158 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.2158 1 1
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0884 0.393 0.2588
Trichomonas vaginalis heat shock protein, putative 0.2158 1 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.1719 0.7905 1
Trypanosoma cruzi heat shock protein 85, putative 0.2158 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.044 0.181 0.1708
Toxoplasma gondii Hsp90 domain-containing protein 0.0884 0.393 0.2588
Trichomonas vaginalis heat shock protein, putative 0.1719 0.7905 0.7665
Trypanosoma cruzi heat shock protein 85, putative 0.2158 1 1
Leishmania major heat shock protein 83-1 0.2158 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0296 0.1124 0.1124
Leishmania major heat shock protein 83-1 0.2158 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0123 0.0123
Trypanosoma cruzi heat shock protein, putative 0.0884 0.393 0.2588
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0296 0.1124 0.1013
Leishmania major heat shock protein, putative 0.0884 0.393 0.2588
Plasmodium falciparum heat shock protein 90, putative 0.0884 0.393 0.2588
Mycobacterium ulcerans heat shock protein 90 0.1719 0.7905 1
Trypanosoma cruzi heat shock protein 85, putative 0.1719 0.7905 0.7443
Loa Loa (eye worm) heat shock protein 90 0.2158 1 1
Trypanosoma brucei heat shock protein, putative 0.2158 1 1
Leishmania major heat shock protein 83-1 0.2158 1 1
Leishmania major heat shock protein 83-1 0.2158 1 1
Trypanosoma brucei heat shock protein 90, putative 0.2158 1 1
Plasmodium vivax endoplasmin, putative 0.2158 1 1
Loa Loa (eye worm) endoplasmin 0.2158 1 1
Trypanosoma brucei Heat shock protein 83, putative 0.2158 1 1
Brugia malayi Probable DNA topoisomerase II 0.044 0.181 0.1708
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.044 0.181 0.0869
Leishmania major heat shock protein 83-1 0.2158 1 1
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.044 0.181 0.0869
Trypanosoma brucei heat shock protein, putative 0.2158 1 1
Leishmania major heat shock protein 83-1 0.2158 1 1
Trichomonas vaginalis heat shock protein, putative 0.0884 0.393 0.3232
Schistosoma mansoni heat shock protein 0.0884 0.393 0.393
Leishmania major heat shock protein 83-1 0.2158 1 1
Trypanosoma brucei heat shock protein, putative 0.2158 1 1
Loa Loa (eye worm) hypothetical protein 0.044 0.181 0.181
Trypanosoma brucei heat shock protein 90, putative 0.2158 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0447 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) 10 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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