Detailed information for compound 805982

Basic information

Technical information
  • TDR Targets ID: 805982
  • Name: 4-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinaz olin-3-yl]-N-[(2-methoxyphenyl)methyl]butanam ide
  • MW: 475.511 | Formula: C27H26FN3O4
  • H donors: 1 H acceptors: 3 LogP: 3.48 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(c1=O)Cc1ccccc1F
  • InChi: 1S/C27H26FN3O4/c1-35-24-14-7-3-9-19(24)17-29-25(32)15-8-16-30-26(33)21-11-4-6-13-23(21)31(27(30)34)18-20-10-2-5-12-22(20)28/h2-7,9-14H,8,15-18H2,1H3,(H,29,32)
  • InChiKey: PTVSAWCOIKCZGS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[1-[(2-fluorophenyl)methyl]-2,4-dioxo-quinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide
  • 4-[1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-quinazolinyl]-N-[(2-methoxyphenyl)methyl]butanamide
  • 4-[1-(2-fluorobenzyl)-2,4-diketo-quinazolin-3-yl]-N-(2-methoxybenzyl)butyramide
  • C260-1228
  • NCGC00106194-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 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 granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha 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 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 mansoni thyroid hormone receptor 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 mansoni hypothetical protein 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 multilocularis adenosine deaminase 0.0831 1 1
Onchocerca volvulus Adenosine deaminase homolog 0.0831 1 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0271 0.2625 0.5
Echinococcus granulosus adenosine deaminase 0.0831 1 1
Plasmodium falciparum adenosine deaminase 0.0831 1 1
Schistosoma mansoni adenosine deaminase-related 0.0831 1 1
Trypanosoma cruzi AMP deaminase 2, putative 0.0271 0.2625 0.5
Trypanosoma brucei AMP deaminase, putative 0.0271 0.2625 0.5
Loa Loa (eye worm) hypothetical protein 0.056 0.6437 0.6437
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0271 0.2625 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0271 0.2625 0.5
Loa Loa (eye worm) hypothetical protein 0.0831 1 1
Echinococcus granulosus AMP deaminase 2 0.0271 0.2625 0.2625
Brugia malayi adenosine monophosphate deaminase 0.0271 0.2625 0.2625
Trypanosoma brucei AMP deaminase, putative 0.0271 0.2625 0.5
Onchocerca volvulus AMP deaminase 2 homolog 0.0271 0.2625 0.2625
Trichomonas vaginalis adenosine deaminase, putative 0.0831 1 0.5
Mycobacterium ulcerans adenosine deaminase 0.0831 1 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.1062 0.1062
Schistosoma mansoni AMP deaminase 0.0271 0.2625 0.2625
Trichomonas vaginalis adenosine deaminase, putative 0.0831 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.1223 0.1223
Trypanosoma cruzi AMP deaminase, putative 0.0271 0.2625 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.1223 0.1223
Echinococcus multilocularis AMP deaminase 2 0.0271 0.2625 0.2625
Onchocerca volvulus 0.0271 0.2625 0.2625
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0831 1 1
Loa Loa (eye worm) hypothetical protein 0.056 0.6437 0.6437
Treponema pallidum adenosine deaminase 0.0831 1 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0831 1 0.5
Entamoeba histolytica adenosine deaminase, putative 0.0831 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0831 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0271 0.2625 0.5
Plasmodium vivax adenosine deaminase, putative 0.0831 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.1062 0.1062
Trypanosoma brucei AMP deaminase, putative 0.0271 0.2625 0.5
Loa Loa (eye worm) hypothetical protein 0.0271 0.2625 0.2625
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0271 0.2625 0.5
Schistosoma mansoni adenosine deaminase 0.0831 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0831 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0271 0.2625 0.5
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0831 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.1223 0.1223
Loa Loa (eye worm) AMP deaminase 0.0271 0.2625 0.2625
Leishmania major adenine aminohydrolase 0.0831 1 1
Loa Loa (eye worm) hypothetical protein 0.056 0.6437 0.6437
Loa Loa (eye worm) hypothetical protein 0.056 0.6437 0.6437
Schistosoma mansoni hypothetical protein 0.0152 0.1062 0.1062
Trypanosoma cruzi AMP deaminase, putative 0.0271 0.2625 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 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) 12.9953 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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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