Detailed information for compound 1766487

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.44 | Formula: C24H23F2NO5
  • H donors: 2 H acceptors: 3 LogP: 3.44 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(F)c(cc1c1ccc(cc1)OCc1cccc(c1)C(=O)N(CC(O)O)C)F
  • InChi: 1S/C24H23F2NO5/c1-27(13-23(28)29)24(30)17-5-3-4-15(10-17)14-32-18-8-6-16(7-9-18)19-11-20(25)21(26)12-22(19)31-2/h3-12,23,28-29H,13-14H2,1-2H3
  • InChiKey: ZZZFSHABFILBGC-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 glycogen synthase 1 (muscle) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129425 All targets in OG5_129425
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129425 All targets in OG5_129425
Echinococcus multilocularis glycogen synthase Get druggable targets OG5_129425 All targets in OG5_129425
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129425 All targets in OG5_129425
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129425 All targets in OG5_129425
Schistosoma mansoni glycogen synthase Get druggable targets OG5_129425 All targets in OG5_129425
Onchocerca volvulus Glycogen synthase homolog Get druggable targets OG5_129425 All targets in OG5_129425
Candida albicans UDP-glucose-starch glucosyltransferase Get druggable targets OG5_129425 All targets in OG5_129425
Brugia malayi Glycogen synthase Get druggable targets OG5_129425 All targets in OG5_129425
Schistosoma japonicum ko:K00693 glycogen(starch) synthase [EC2.4.1.11], putative Get druggable targets OG5_129425 All targets in OG5_129425
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129425 All targets in OG5_129425
Candida albicans UDP-glucose-starch glucosyltransferase Get druggable targets OG5_129425 All targets in OG5_129425
Echinococcus granulosus glycogen synthase Get druggable targets OG5_129425 All targets in OG5_129425
Giardia lamblia Glycogen synthase, putative Get druggable targets OG5_129425 All targets in OG5_129425
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129425 All targets in OG5_129425
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
Echinococcus granulosus histone deacetylase 8 0.0204 0.05 0.0758
Trichomonas vaginalis AGC family protein kinase 0.0795 0.3308 0.0543
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0735 0.3021 0.4587
Toxoplasma gondii histone deacetylase HDAC2 0.0714 0.2924 0.2631
Echinococcus multilocularis Glutaredoxin protein 5 0.1409 0.6224 0.945
Loa Loa (eye worm) histone deacetylase 3 0.0714 0.2924 0.2924
Schistosoma mansoni histone deacetylase 0.0714 0.2924 0.4439
Trichomonas vaginalis AGC family protein kinase 0.0735 0.3021 0.0138
Echinococcus granulosus Protein kinase C brain isozyme 0.0735 0.3021 0.4587
Loa Loa (eye worm) histone deacetylase 0.0204 0.05 0.05
Giardia lamblia Histone deacetylase 0.0714 0.2924 0.4641
Echinococcus granulosus serine:threonine protein kinase N2 0.0735 0.3021 0.4587
Leishmania major histone deacetylase, putative 0.0714 0.2924 1
Brugia malayi histone deacetylase 11 0.0204 0.05 0.05
Loa Loa (eye worm) AGC/PKN protein kinase 0.0735 0.3021 0.3021
Echinococcus multilocularis histone deacetylase 1 0.0714 0.2924 0.4439
Trypanosoma cruzi histone deacetylase 1, putative 0.0714 0.2924 0.3982
Trichomonas vaginalis AGC family protein kinase 0.2205 1 1
Schistosoma mansoni histone deacetylase hda2 0.0204 0.05 0.0758
Entamoeba histolytica protein kinase 2, putative 0.1425 0.6299 0.477
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0735 0.3021 0.4587
Brugia malayi histone deacetylase 3 (HD3) 0.0714 0.2924 0.2924
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0719 0.2946 0.0031
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0735 0.3021 0.3021
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0735 0.3021 0.3021
Brugia malayi protein kinase C II. 0.0735 0.3021 0.3021
Brugia malayi histone deacetylase 1 (HD1) 0.0714 0.2924 0.2924
Echinococcus granulosus NDR protein kinase 0.0735 0.3021 0.4587
Echinococcus multilocularis protein kinase c epsilon type 0.0735 0.3021 0.4587
Trichomonas vaginalis AGC family protein kinase 0.2205 1 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0735 0.3021 0.3021
Trichomonas vaginalis AGC family protein kinase 0.2205 1 1
Loa Loa (eye worm) hypothetical protein 0.0714 0.2924 0.2924
Trypanosoma cruzi Protein kinase B 0.1486 0.6586 1
Schistosoma mansoni histone deacetylase hda2 0.0204 0.05 0.0758
Schistosoma mansoni serine/threonine protein kinase 0.0735 0.3021 0.4587
Echinococcus granulosus histone deacetylase 3 0.0714 0.2924 0.4439
Toxoplasma gondii AGC kinase 0.2144 0.9713 1
Echinococcus multilocularis nervana 2 0.1409 0.6224 0.945
Brugia malayi Protein kinase domain containing protein 0.0735 0.3021 0.3021
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0735 0.3021 0.3021
Schistosoma mansoni serine/threonine kinase 0.0735 0.3021 0.4587
Trichomonas vaginalis AGC family protein kinase 0.2205 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.1425 0.6299 0.9528
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.1425 0.6299 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0735 0.3021 0.4587
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0735 0.3021 0.4587
Echinococcus granulosus histone deacetylase 6 0.0204 0.05 0.0758
Echinococcus granulosus protein kinase c iota type 0.0735 0.3021 0.4587
Echinococcus multilocularis serine:threonine protein kinase N2 0.0735 0.3021 0.4587
Trypanosoma cruzi histone deacetylase 1, putative 0.0714 0.2924 0.3982
Brugia malayi p70 ribosomal S6 kinase beta 0.2144 0.9713 0.9713
Schistosoma mansoni serine/threonine-protein kinase 0.1486 0.6586 1
Plasmodium vivax histone deacetylase 1, putative 0.0714 0.2924 0.4179
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0735 0.3021 0.4587
Trichomonas vaginalis AGC family protein kinase 0.0735 0.3021 0.0138
Echinococcus multilocularis rac serine:threonine kinase 0.1486 0.6586 1
Trichomonas vaginalis AGC family protein kinase 0.2205 1 1
Brugia malayi Protein kinase domain containing protein 0.0735 0.3021 0.3021
Entamoeba histolytica protein kinase, putative 0.2205 1 1
Brugia malayi Hr1 repeat family protein 0.0735 0.3021 0.3021
Trypanosoma brucei histone deacetylase 1 0.0714 0.2924 0.2551
Schistosoma mansoni histone deacetylase 1 2 3 0.0204 0.05 0.0758
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0735 0.3021 0.4587
Loa Loa (eye worm) histone deacetylase 7A 0.0204 0.05 0.05
Brugia malayi Histone deacetylase family protein 0.0204 0.05 0.05
Echinococcus multilocularis histone deacetylase 6 0.0204 0.05 0.0758
Echinococcus multilocularis histone deacetylase 6 0.0204 0.05 0.0758
Entamoeba histolytica protein kinase, putative 0.2205 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.1486 0.6586 0.5176
Echinococcus granulosus nervana 2 0.1409 0.6224 0.945
Echinococcus granulosus histone deacetylase 6 0.0204 0.05 0.0758
Loa Loa (eye worm) hypothetical protein 0.0204 0.05 0.05
Echinococcus granulosus serine threonine protein kinase nrc 0.1425 0.6299 0.9564
Onchocerca volvulus Histone deacetylase 10 homolog 0.0204 0.05 1
Echinococcus multilocularis nervana 2 0.1409 0.6224 0.945
Entamoeba histolytica PH domain containing protein kinase, putative 0.1486 0.6586 0.5176
Brugia malayi Histone deacetylase family protein 0.0204 0.05 0.05
Loa Loa (eye worm) histone deacetylase 11 0.0204 0.05 0.05
Echinococcus granulosus protein kinase c epsilon type 0.0735 0.3021 0.4587
Echinococcus multilocularis serine threonine protein kinase 0.0735 0.3021 0.4587
Schistosoma mansoni serine/threonine protein kinase 0.0735 0.3021 0.4587
Loa Loa (eye worm) hypothetical protein 0.0735 0.3021 0.3021
Echinococcus multilocularis histone deacetylase 3 0.0714 0.2924 0.4439
Leishmania major histone deacetylase, putative 0.0714 0.2924 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.1425 0.6299 1
Echinococcus granulosus histone deacetylase 6 0.0204 0.05 0.0758
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.1409 0.6224 0.945
Echinococcus multilocularis serine:threonine protein kinase 38 0.0735 0.3021 0.4587
Echinococcus granulosus serine/threonine protein kinase 0.1486 0.6586 1
Plasmodium falciparum histone deacetylase 1 0.0714 0.2924 0.4179
Toxoplasma gondii histone deacetylase HDAC3 0.0714 0.2924 0.2631
Schistosoma mansoni serine/threonine protein kinase 0.0735 0.3021 0.4587
Schistosoma mansoni serine/threonine protein kinase 0.0735 0.3021 0.4587
Schistosoma mansoni serine/threonine protein kinase 0.0735 0.3021 0.4587
Trichomonas vaginalis AGC family protein kinase 0.2205 1 1
Echinococcus multilocularis histone deacetylase 7 0.0204 0.05 0.0758
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.1409 0.6224 0.945
Trichomonas vaginalis AGC family protein kinase 0.2205 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.1486 0.6586 1
Entamoeba histolytica protein kinase, putative 0.0735 0.3021 0.0138
Echinococcus multilocularis histone deacetylase 6 0.0204 0.05 0.0758
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.2144 0.9713 0.9713
Echinococcus granulosus Glutaredoxin protein 5 0.1409 0.6224 0.945
Echinococcus granulosus histone deacetylase 7 0.0204 0.05 0.0758
Schistosoma mansoni atypical protein kinase C 0.0735 0.3021 0.4587
Schistosoma mansoni histone deacetylase 4 5 0.0204 0.05 0.0758
Schistosoma mansoni serine/threonine protein kinase 0.0735 0.3021 0.4587
Echinococcus granulosus protein kinase C gamma type 0.0735 0.3021 0.4587
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0735 0.3021 0.4587
Loa Loa (eye worm) AGC/NDR protein kinase 0.0735 0.3021 0.3021
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.1425 0.6299 0.9564
Schistosoma mansoni histone deacetylase 4 5 0.0204 0.05 0.0758
Echinococcus granulosus histone deacetylase 0.0204 0.05 0.0758
Echinococcus multilocularis histone deacetylase 8 0.0204 0.05 0.0758
Brugia malayi Histone deacetylase 1 0.0714 0.2924 0.2924
Schistosoma mansoni histone deacetylase 0.0714 0.2924 0.4439
Echinococcus multilocularis histone deacetylase 0.0204 0.05 0.0758
Echinococcus granulosus nervana 2 0.1409 0.6224 0.945
Trypanosoma cruzi rac serine-threonine kinase, putative 0.1486 0.6586 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.1425 0.6299 0.9564
Echinococcus granulosus histone deacetylase 1 0.0714 0.2924 0.4439
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0735 0.3021 0.4587
Giardia lamblia Kinase, AGC PKA 0.1425 0.6299 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.2205 1 1
Entamoeba histolytica protein kinase, putative 0.2144 0.9713 0.9594
Loa Loa (eye worm) AGC/AKT protein kinase 0.2205 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0714 0.2924 0.2924
Schistosoma mansoni serine/threonine protein kinase 0.0735 0.3021 0.4587
Trichomonas vaginalis AGC family protein kinase 0.0735 0.3021 0.0138
Echinococcus multilocularis protein kinase c iota type 0.0735 0.3021 0.4587

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 10.3 uM Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry ChEMBL. 23582275
FC (binding) = 6.6 Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates at 75 uM by spectrophotometry relative to control ChEMBL. 23582275

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.