Detailed information for compound 1436241

Basic information

Technical information
  • TDR Targets ID: 1436241
  • Name: methyl 2-[[2-[3-[4-[2-(3,4-dimethoxyphenyl)et hylamino]-4-oxobutyl]-2,4-dioxoquinazolin-1-y l]acetyl]amino]benzoate
  • MW: 602.634 | Formula: C32H34N4O8
  • H donors: 2 H acceptors: 5 LogP: 3.62 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1ccccc1NC(=O)Cn1c2ccccc2c(=O)n(c1=O)CCCC(=O)NCCc1ccc(c(c1)OC)OC
  • InChi: 1S/C32H34N4O8/c1-42-26-15-14-21(19-27(26)43-2)16-17-33-28(37)13-8-18-35-30(39)23-10-5-7-12-25(23)36(32(35)41)20-29(38)34-24-11-6-4-9-22(24)31(40)44-3/h4-7,9-12,14-15,19H,8,13,16-18,20H2,1-3H3,(H,33,37)(H,34,38)
  • InChiKey: QJKNSKJUTWRILY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[[2-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxo-butyl]-2,4-dioxo-quinazolin-1-yl]acetyl]amino]benzoate
  • 2-[[2-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutyl]-2,4-dioxo-1-quinazolinyl]-1-oxoethyl]amino]benzoic acid methyl ester
  • 2-[[2-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-keto-butyl]-2,4-diketo-quinazolin-1-yl]acetyl]amino]benzoic acid methyl ester
  • methyl 2-[2-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxo-butyl]-2,4-dioxo-quinazolin-1-yl]ethanoylamino]benzoate
  • C260-1319
  • NCGC00106322-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0159 0.5306 0.2065
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0159 0.5306 0.3734
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.5633 0.2617
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0141 0.4084 0.2104
Schistosoma mansoni thyroid hormone receptor 0.0164 0.5633 0.2617
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0159 0.5306 0.2065
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0159 0.5306 0.3734
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0141 0.4084 0.2104
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0141 0.4084 0.2104
Trypanosoma cruzi protein farnesyltransferase, putative 0.0141 0.4084 0.5
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0229 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0159 0.5306 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0141 0.4084 0.2104
Schistosoma mansoni thyroid hormone receptor 0.0164 0.5633 0.2617
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0229 1 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0159 0.5306 0.2065
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0229 1 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0229 1 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0159 0.5306 0.2065
Schistosoma mansoni hypothetical protein 0.0152 0.4806 0.122
Trypanosoma cruzi protein farnesyltransferase, putative 0.0141 0.4084 0.5
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0159 0.5306 0.2065
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0229 1 1
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0141 0.4084 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0159 0.5306 0.2065
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0141 0.4084 0.7698
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0141 0.4084 0.2104
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0229 1 1
Giardia lamblia Rab geranylgeranyltransferase 0.0159 0.5306 1
Leishmania major farnesyltransferase beta subunit 0.0141 0.4084 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.4806 0.122
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0141 0.4084 0.2104
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0159 0.5306 0.3734
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.4806 0.122
Loa Loa (eye worm) hypothetical protein 0.0159 0.5306 0.2065
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0141 0.4084 0.5
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0159 0.5306 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0229 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0089 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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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