Detailed information for compound 1048579

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 321.198 | Formula: C17H14Cl2O2
  • H donors: 1 H acceptors: 2 LogP: 5.61 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C(\c1ccccc1)/CCc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C17H14Cl2O2/c18-15-9-7-12(10-16(15)19)6-8-14(11-17(20)21)13-4-2-1-3-5-13/h1-5,7,9-11H,6,8H2,(H,20,21)/b14-11-
  • InChiKey: XGBWBJDXCQENJD-KAMYIIQDSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 3-phosphoinositide dependent protein kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 Get druggable targets OG5_128785 All targets in OG5_128785
Candida albicans similar to S. cerevisiae protein kinases PKH1 (YDR490C) and PKH2 (YOL100W) involved in MAPKKK cascade Get druggable targets OG5_128785 All targets in OG5_128785
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 Get druggable targets OG5_128785 All targets in OG5_128785
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Schistosoma japonicum ko:K06276 3-phosphoinositide dependent protein kinase-1, putative Get druggable targets OG5_128785 All targets in OG5_128785
Brugia malayi phosphoinositide-dependent protein kinase I Get druggable targets OG5_128785 All targets in OG5_128785
Loa Loa (eye worm) AGC/PDK1 protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Loa Loa (eye worm) AGC/PDK1 protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128785 All targets in OG5_128785
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_128785 All targets in OG5_128785
Candida albicans similar to S. cerevisiae protein kinases PKH1 (YDR490C) and PKH2 (YOL100W) involved in MAPKKK cascade Get druggable targets OG5_128785 All targets in OG5_128785
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
Entamoeba histolytica hypothetical protein 0.0878 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0878 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0878 0 0.5
Trichomonas vaginalis transmembrane protein nessy, putative 0.0878 0 0.5
Leishmania major glycerol uptake protein, putative 0.0878 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0878 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0878 0 0.5
Leishmania major hypothetical protein, conserved 0.0878 0 0.5
Leishmania major glycerol uptake protein, putative 0.0878 0 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.3899 1 1
Loa Loa (eye worm) hypothetical protein 0.3021 0.7093 0.7093
Trichomonas vaginalis conserved hypothetical protein 0.0878 0 0.5
Treponema pallidum alginate O-acetylation protein (algI) 0.0878 0 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.3606 0.9029 1
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.3606 0.9029 0.9029
Trichomonas vaginalis conserved hypothetical protein 0.0878 0 0.5
Entamoeba histolytica vacuolar protein sorting 26 0.0878 0 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0878 0 0.5
Onchocerca volvulus 0.0878 0 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.3606 0.9029 1
Entamoeba histolytica hypothetical protein, conserved 0.0878 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3899 1 1
Echinococcus multilocularis sterol O acyltransferase 1 0.3899 1 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0878 0 0.5
Trypanosoma cruzi GUP1, putative 0.0878 0 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.3606 0.9029 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0878 0 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.3606 0.9029 0.9029
Trichomonas vaginalis porcupine, putative 0.0878 0 0.5
Leishmania major glycerol uptake protein, putative 0.0878 0 0.5
Leishmania major glycerol uptake protein, putative 0.0878 0 0.5
Brugia malayi diacylglycerol acyltransferase 0.3606 0.9029 1
Leishmania major glycerol uptake protein, putative 0.0878 0 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.3606 0.9029 0.5
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.3606 0.9029 0.9029
Trypanosoma brucei glycerol uptake protein, putative 0.0878 0 0.5
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.3606 0.9029 0.9029
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0878 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2728 0.6122 0.6122
Trypanosoma cruzi GUP1, putative 0.0878 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 2.8 uM Binding affinity to wild type recombinant GST-PDK1 expressed in HEK293 cells assessed as 50% enzyme activation relative to basal activity ChEMBL. 19606904
Ka (binding) = 7.18 10'-4/M Binding affinity to PDK1 (50 to 359) by isothermal titration calorimetry ChEMBL. 19606904
Kd (binding) = 13.9 uM Binding affinity to PDK1 (50 to 359) by isothermal titration calorimetry ChEMBL. 19606904

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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