Detailed information for compound 863938

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 630.686 | Formula: C33H31FN4O6S
  • H donors: 2 H acceptors: 4 LogP: 3.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)CNC(=O)c1ccc(c(c1)NS(=O)(=O)c1ccc2c(c1)OCCO2)N1CC2CC(C1)c1n(C2)c(=O)ccc1
  • InChi: 1S/C33H31FN4O6S/c34-25-7-4-21(5-8-25)17-35-33(40)23-6-10-29(37-18-22-14-24(20-37)28-2-1-3-32(39)38(28)19-22)27(15-23)36-45(41,42)26-9-11-30-31(16-26)44-13-12-43-30/h1-11,15-16,22,24,36H,12-14,17-20H2,(H,35,40)
  • InChiKey: CPAGKWRTCRNERV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.0033 0.1869 1
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Plasmodium vivax hypothetical protein, conserved 0.0119 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trypanosoma brucei rac serine-threonine kinase, putative 0.0014 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Brugia malayi Protein kinase domain containing protein 0.0033 0.1869 1
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0033 0.1869 1
Echinococcus multilocularis programmed cell death protein 4 0.0119 1 1
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Toxoplasma gondii MA3 domain-containing protein 0.0119 1 1
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis ribosomal protein S6 kinase, 90kD, polypeptide, putative 0.002 0.0588 0.3144
Schistosoma mansoni programmed cell death protein 0.0119 1 1
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.0033 0.1869 1
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis 3-phosphoinositide dependent protein kinase-1, putative 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis serine/threonine-protein kinase, putative 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis cAMP-dependent protein kinase catalytic subunit, putative 0.002 0.0588 0.3144
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0033 0.184 0.9849
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Entamoeba histolytica protein kinase, putative 0.0014 0 0.5
Schistosoma mansoni programmed cell death protein 0.0119 1 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0119 1 0.5
Trichomonas vaginalis serine/threonine-protein kinase ypk, putative 0.002 0.0588 0.3144
Entamoeba histolytica protein kinase, putative 0.0014 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144
Trichomonas vaginalis AGC family protein kinase 0.0033 0.1869 1
Entamoeba histolytica protein kinase, putative 0.0014 0 0.5
Entamoeba histolytica protein kinase, putative 0.0014 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.002 0.0588 0.3144

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 100 uM Inhibition of BACE1 after 2 hrs by FRET assay ChEMBL. 20378363

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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