Detailed information for compound 60152

Basic information

Technical information
  • TDR Targets ID: 60152
  • Name: [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-pr op-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropa noyl)benzoate
  • MW: 449.539 | Formula: C27H31NO5
  • H donors: 0 H acceptors: 3 LogP: 6.61 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCO/N=C(/c1ccc(cc1)C(=O)C(C)(C)C)\OC(=O)c1ccc(cc1)C(=O)C(C)(C)C
  • InChi: 1S/C27H31NO5/c1-8-17-32-28-24(20-13-9-18(10-14-20)22(29)26(2,3)4)33-25(31)21-15-11-19(12-16-21)23(30)27(5,6)7/h8-16H,1,17H2,2-7H3/b28-24-
  • InChiKey: DBJFLLHSZHVAFB-COOPMVRXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(Z)-N-allyloxy-C-[4-(2,2-dimethylpropanoyl)phenyl]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
  • 4-(2,2-dimethyl-1-oxopropyl)benzoic acid [(Z)-allyloxyimino-[4-(2,2-dimethyl-1-oxopropyl)phenyl]methyl] ester
  • [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxy-carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
  • 4-pivaloylbenzoic acid [(Z)-N-allyloxy-C-(4-pivaloylphenyl)carbonimidoyl] ester
  • [C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
  • [N-allyloxy-C-[4-(2,2-dimethylpropanoyl)phenyl]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
  • 4-pivaloylbenzoic acid [N-allyloxy-C-(4-pivaloylphenyl)carbonimidoyl] ester
  • [C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxy-carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate

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
Schistosoma mansoni microtubule-associated protein tau 0.0676 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0144 0.1714 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0069 0.0557 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0197 0.2542 0.7763
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0048 0.0225 0.0426
Echinococcus multilocularis microtubule associated protein 2 0.0676 1 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0144 0.1714 0.6428
Trichomonas vaginalis AGC family protein kinase 0.0197 0.2542 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0271 0.3685 0.3041
Entamoeba histolytica hypothetical protein 0.0114 0.1257 0.4456
Loa Loa (eye worm) phosphatidylinositol 3 0.0241 0.3228 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0093 0.0926 0.3025
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0099 0.1014 0.3403
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0197 0.2542 0.7763
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0144 0.1714 0.6428
Trichomonas vaginalis AGC family protein kinase 0.0197 0.2542 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0064 0.0469 0.1052
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0197 0.2542 0.1781
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0144 0.1714 0.6428
Brugia malayi Protein kinase domain containing protein 0.0197 0.2542 1
Trichomonas vaginalis AGC family protein kinase 0.0197 0.2542 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0144 0.1714 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0114 0.1257 0.4456
Loa Loa (eye worm) hypothetical protein 0.0093 0.0926 0.2499
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0048 0.0225 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0265 0.0346
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0099 0.1014 0.3403
Schistosoma mansoni serine/threonine protein kinase 0.0197 0.2542 0.237
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0144 0.1714 0.6428
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0271 0.3685 0.3041
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0144 0.1714 0.6428
Entamoeba histolytica protein kinase, putative 0.0197 0.2542 1
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0197 0.2542 0.1781
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0127 0.1448 0.5277
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.014 0.1648 0.6142
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0271 0.3685 0.354
Brugia malayi phosphoinositide-dependent protein kinase I 0.0197 0.2542 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 158 ug hr ml-1 AUC was measured from the graph plotted against blood plasma concentration and time at the dose of 300 uMol/kg, ChEMBL. 9888840
Control (functional) < 43 % Ketone levels were determined in an acute in vivo study for inhibition of gluconeogenesis in normal male Sprague-Dawley rats ChEMBL. 9888840
Control (functional) = 105 % Glucose levels were determined in an acute in vivo study for inhibition of gluconeogenesis in normal male Sprague-Dawley rats ChEMBL. 9888840
Efficacy (functional) < 53 % In vivo percentage efficacy, measured as ability to decrease blood glucose percentage after 8.25 days in rats ChEMBL. 9888840
Efficacy (functional) < 85 % In vivo percentage efficacy, measured as ability to decrease blood glucose percentage after 11.25 days. ChEMBL. 9888840

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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