Detailed information for compound 444150

Basic information

Technical information
  • TDR Targets ID: 444150
  • Name: 1-[[5-(aminomethyl)-1-(3-methylsulfonylpropyl )benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoro ethyl)quinazoline-2,4-dione
  • MW: 523.528 | Formula: C23H24F3N5O4S
  • H donors: 1 H acceptors: 5 LogP: 1.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCc1ccc2c(c1)nc(n2CCCS(=O)(=O)C)Cn1c2ccccc2c(=O)n(c1=O)CC(F)(F)F
  • InChi: 1S/C23H24F3N5O4S/c1-36(34,35)10-4-9-29-19-8-7-15(12-27)11-17(19)28-20(29)13-30-18-6-3-2-5-16(18)21(32)31(22(30)33)14-23(24,25)26/h2-3,5-8,11H,4,9-10,12-14,27H2,1H3
  • InChiKey: OOKGEKCORKHTPB-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[[5-(aminomethyl)-1-(3-methylsulfonylpropyl)-2-benzimidazolyl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
  • 1-[[5-(aminomethyl)-1-(3-mesylpropyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-quinone

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.4091 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.4091 0.4348
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.4091 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.4091 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.4091 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0104 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.01 0.9411 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.4091 0.4091
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.4091 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.4091 0.5
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.4091 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 122.68 uM Cytotoxicity against human Hep2 cells ChEMBL. 17616396
EC50 (functional) = 0.021 uM Antiviral activity against RSV Long in Hep2 cells ChEMBL. 17616396
EC50 (functional) = 0.5 uM Antiviral activity against RSV Long with F1 protein K349R mutation in Hep2 cells ChEMBL. 17616396

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

1 literature reference was collected for this gene.

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