Detailed information for compound 2129899

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 557.247 | Formula: C26H30F3N9O2
  • H donors: 3 H acceptors: 5 LogP: 2.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1CN(C1)c1ccc(c(n1)c1cnc(c(n1)C(=Nc1ncccc1N1CCC(CC1)(C)N)O)N)C(F)(F)F
  • InChi: InChI=1S/C26H30F3N9O2/c1-25(31)7-10-37(11-8-25)18-4-3-9-32-23(18)36-24(39)21-22(30)33-12-17(34-21)20-16(26(27,28)29)5-6-19(35-20)38-13-15(14-38)40-2/h3-6,9,12,15H,7-8,10-11,13-14,31H2,1-2H3,(H2,30,33)(H,32,36,39)
  • InChiKey: FDMJKMAHVSGLDI-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 protein kinase C, alpha No references
Homo sapiens protein kinase C, theta No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis RNA directed DNA polymerase Get druggable targets OG5_129482 All targets in OG5_129482
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Echinococcus multilocularis serine threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum Calcium-dependent protein kinase C, putative Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum Protein kinase C gamma type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis Protein kinase C, brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
Brugia malayi Protein kinase c protein 2 Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis telomerase reverse transcriptase subunit Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus granulosus Protein kinase C brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus granulosus protein kinase C gamma type Get druggable targets OG5_129482 All targets in OG5_129482
Onchocerca volvulus Get druggable targets OG5_132502 All targets in OG5_132502
Echinococcus granulosus RNA directed DNA polymerase Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
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 0.0023 0.003 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.861 0.8606
Trichomonas vaginalis AGC family protein kinase 0.0023 0.003 1
Brugia malayi protein kinase C II. 0.0041 0.1103 0.4188
Trichomonas vaginalis AGC family protein kinase 0.0023 0.003 1
Trichomonas vaginalis AGC family protein kinase 0.0023 0.003 1
Schistosoma mansoni serine/threonine protein kinase 0.0089 0.3952 1
Entamoeba histolytica protein kinase, putative 0.0023 0.003 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.005 0.161 0.1584
Schistosoma mansoni atypical protein kinase C 0.004 0.1012 0.2505
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0041 0.1103 0.1076
Trichomonas vaginalis AGC family protein kinase 0.0023 0.003 1
Echinococcus multilocularis protein kinase c epsilon type 0.0041 0.1103 0.2736
Onchocerca volvulus 0.0167 0.861 0.5
Entamoeba histolytica protein kinase, putative 0.0023 0.003 0.5
Brugia malayi Protein kinase c protein 2 0.0066 0.2592 1
Echinococcus multilocularis protein kinase c iota type 0.004 0.1012 0.2505
Loa Loa (eye worm) hypothetical protein 0.0064 0.2471 0.2449
Trichomonas vaginalis AGC family protein kinase 0.0023 0.003 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1489 0.1463
Trichomonas vaginalis AGC family protein kinase 0.0023 0.003 1
Entamoeba histolytica protein kinase, putative 0.0023 0.003 0.5
Echinococcus granulosus protein kinase c iota type 0.004 0.1012 0.2505
Trypanosoma brucei rac serine-threonine kinase, putative 0.0023 0.003 0.5
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0089 0.3952 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0048 0.1489 0.372
Trichomonas vaginalis AGC family protein kinase 0.0023 0.003 1
Trichomonas vaginalis AGC family protein kinase 0.0023 0.003 1
Toxoplasma gondii AGC kinase 0.0023 0.003 0.5
Echinococcus granulosus protein kinase C gamma type 0.0072 0.2969 0.7495
Echinococcus multilocularis serine threonine protein kinase 0.0072 0.2969 0.7495
Trichomonas vaginalis AGC family protein kinase 0.0023 0.003 1
Schistosoma mansoni serine/threonine protein kinase 0.0041 0.1103 0.2736
Echinococcus granulosus RNA directed DNA polymerase 0.0048 0.1489 0.372
Loa Loa (eye worm) hypothetical protein 0.0167 0.861 0.8606
Echinococcus multilocularis RNA directed DNA polymerase 0.0048 0.1489 0.372
Echinococcus granulosus Protein kinase C brain isozyme 0.0089 0.3952 1
Schistosoma mansoni serine/threonine protein kinase 0.0089 0.3952 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.9593 0.9592
Trichomonas vaginalis AGC family protein kinase 0.0023 0.003 1
Entamoeba histolytica protein kinase, putative 0.0023 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.861 0.8606
Echinococcus granulosus protein kinase c epsilon type 0.0041 0.1103 0.2736

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.8 nM In Vitro Inhibition Activity Assay BINDINGDB. No reference
IC50 (binding) = 21 nM In Vitro Inhibition Activity Assay BINDINGDB. No reference

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

No literature references available for this target.

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