Detailed information for compound 113181

Basic information

Technical information
  • TDR Targets ID: 113181
  • Name: ethyl 3,3-difluoro-4-(5-methyl-1H-imidazol-4- yl)-4-oxobutanoate
  • MW: 246.211 | Formula: C10H12F2N2O3
  • H donors: 1 H acceptors: 3 LogP: 1.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CC(C(=O)c1[nH]cnc1C)(F)F
  • InChi: 1S/C10H12F2N2O3/c1-3-17-7(15)4-10(11,12)9(16)8-6(2)13-5-14-8/h5H,3-4H2,1-2H3,(H,13,14)
  • InChiKey: FXEMEAFXRRMQSX-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 3,3-difluoro-4-(5-methyl-1H-imidazol-4-yl)-4-oxo-butanoate
  • 3,3-difluoro-4-(5-methyl-1H-imidazol-4-yl)-4-oxobutanoic acid ethyl ester
  • 3,3-difluoro-4-keto-4-(5-methyl-1H-imidazol-4-yl)butyric acid ethyl ester

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
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0196 0.0399 0.0399
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0691 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0691 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0691 1 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.0238 0.1216 0.0851
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0691 1 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0691 1 1
Giardia lamblia Proteasome subunit beta type 1 0.0196 0.0399 0.0399
Echinococcus multilocularis proteasome subunit beta type 7 0.0654 0.9292 0.9262
Echinococcus multilocularis proteasome (prosome, macropain) 0.0691 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0691 1 0.5
Plasmodium vivax proteasome subunit beta type-5, putative 0.0691 1 1
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0654 0.9292 0.9262
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0196 0.0399 0.0399
Brugia malayi gamma-secretase subunit aph-1 0.0238 0.1216 0.0851
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0238 0.1216 0.1216
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0691 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0196 0.0399 0.0399
Echinococcus granulosus proteasome prosome macropain 0.0691 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0691 1 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0196 0.0399 0.0399
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0691 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0691 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0196 0.0399 0.0399
Echinococcus granulosus gamma secretase subunit aph 1 0.0238 0.1216 0.0851
Echinococcus multilocularis gamma secretase subunit aph 1 0.0238 0.1216 0.0851
Trypanosoma brucei proteasome beta 6 subunit 0.0196 0.0399 0.0399
Mycobacterium ulcerans proteasome PrcB 0.0691 1 0.5
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0196 0.0399 0.0399
Brugia malayi Proteasome A-type and B-type family protein 0.0654 0.9292 0.9262
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0196 0.0399 0.0399
Plasmodium falciparum proteasome subunit beta type-5 0.0691 1 1
Echinococcus granulosus proteasome subunit beta type 7 0.0654 0.9292 0.9262
Plasmodium vivax proteasome subunit beta type-1, putative 0.0196 0.0399 0.0399
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0691 1 1
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0196 0.0399 0.0399
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0691 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1 mM Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes ChEMBL. 8423594
IC50 (binding) > 1 mM Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes ChEMBL. 8423594

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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