Detailed information for compound 188770

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.816 | Formula: C20H19ClF3NO6
  • H donors: 2 H acceptors: 5 LogP: 4.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)C1=C(C)N(CC(F)(F)F)C(=C(C1c1ccccc1Cl)C(=O)O)C(=O)O)C
  • InChi: 1S/C20H19ClF3NO6/c1-9(2)31-19(30)13-10(3)25(8-20(22,23)24)16(18(28)29)15(17(26)27)14(13)11-6-4-5-7-12(11)21/h4-7,9,14H,8H2,1-3H3,(H,26,27)(H,28,29)
  • InChiKey: KFEMTAUJMSZDJK-UHFFFAOYSA-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 phosphorylase, glycogen Starlite/ChEMBL References
Homo sapiens phosphorylase, glycogen, liver Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Onchocerca volvulus Glycogen phosphorylase homolog Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis Glycosyl transferase, family 35 Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Giardia lamblia Glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Chlamydia trachomatis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium parvum glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Candida albicans glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum Glycogen phosphorylase, brain form, putative Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Candida albicans hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Brugia malayi carbohydrate phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus Glycosyl transferase family 35 Get druggable targets OG5_126999 All targets in OG5_126999
Neospora caninum hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium hominis glycogen phosphorylase 1 Get druggable targets OG5_126999 All targets in OG5_126999
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 Flagellum attachment zone protein 20 0.0233 0 0.5
Plasmodium falciparum protein kinase, putative 0.0233 0 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0261 0.0019 0.0019
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0233 0 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0261 0.0019 0.0019
Schistosoma mansoni glycogen phosphorylase 0.0261 0.0019 0.0019
Toxoplasma gondii protein kinase 0.0233 0 0.5
Plasmodium vivax tyrosine kinase-like protein, putative 0.0233 0 0.5
Giardia lamblia Glycogen phosphorylase 0.0261 0.0019 1
Trypanosoma brucei AGC/RSK family serine/threonine kinase, putative 0.0233 0 0.5
Chlamydia trachomatis glycogen phosphorylase 0.0261 0.0019 0.5
Plasmodium falciparum tyrosine kinase-like protein 0.0233 0 0.5
Trypanosoma brucei protein kinase, putative 0.0233 0 0.5
Echinococcus granulosus Glycosyl transferase family 35 0.0261 0.0019 0.0019
Trypanosoma cruzi protein kinase, putative 0.0233 0 0.5
Plasmodium falciparum tyrosine kinase-like protein 0.0233 0 0.5
Plasmodium falciparum protein kinase, putative 0.0233 0 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0261 0.0019 1
Echinococcus granulosus glycogen phosphorylase 0.0261 0.0019 0.0019
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 1.4403 0.9838 1
Brugia malayi Protein kinase domain containing protein 1.4403 0.9838 1
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 1.4403 0.9838 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0261 0.0019 1
Plasmodium vivax tyrosine kinase-like protein, putative 0.0233 0 0.5
Trypanosoma brucei Pseudokinase, putative 0.0233 0 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0261 0.0019 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.0261 0.0019 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0261 0.0019 1
Trypanosoma cruzi protein kinase, putative 0.0233 0 0.5
Schistosoma mansoni glycogen phosphorylase 0.0261 0.0019 0.0019
Brugia malayi carbohydrate phosphorylase 0.0261 0.0019 0.0019
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0233 0 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0261 0.0019 0.0019
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0233 0 0.5
Loa Loa (eye worm) hypothetical protein 1.4403 0.9838 1
Toxoplasma gondii protein kinase domain-containing protein 0.0233 0 0.5
Leishmania major protein kinase, putative 0.0233 0 0.5
Echinococcus granulosus mitogen activated protein kinase kinase kinase 1.4403 0.9838 1
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0233 0 0.5
Leishmania major protein kinase, putative 0.0233 0 0.5
Leishmania major hypothetical protein, conserved 0.0233 0 0.5
Echinococcus granulosus glycogen phosphorylase 0.0261 0.0019 0.0019
Toxoplasma gondii STE kinase 0.0233 0 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.0261 0.0019 0.0019
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0233 0 0.5
Plasmodium vivax protein kinase, putative 0.0233 0 0.5
Plasmodium falciparum protein kinase, putative 0.0233 0 0.5
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0233 0 0.5
Loa Loa (eye worm) hypothetical protein 1.4403 0.9838 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.89 uM In vitro inhibition of glucagon-stimulated glycogenolysis in primary rat hepatocytes ChEMBL. 14505637
IC50 (binding) = 43 nM In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa) ChEMBL. 14505637
IC50 (binding) = 43 nM In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa) ChEMBL. 14505637
IC50 (binding) = 52 nM In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa) ChEMBL. 14505637
IC50 (binding) = 52 nM In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa) ChEMBL. 14505637

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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