Detailed information for compound 168912

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 583.72 | Formula: C34H41N5O4
  • H donors: 1 H acceptors: 2 LogP: 2.88 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN1CCOCCN(CC)CCOCCn2cc(C3=C(c4cn(CC1)c1ccccc41)C(=O)NC3=O)c1ccccc21
  • InChi: 1S/C34H41N5O4/c1-3-36-13-14-38-23-27(25-9-5-7-11-29(25)38)31-32(34(41)35-33(31)40)28-24-39(30-12-8-6-10-26(28)30)18-22-43-21-17-37(4-2)16-20-42-19-15-36/h5-12,23-24H,3-4,13-22H2,1-2H3,(H,35,40,41)
  • InChiKey: QTVNFRLKAGKBPS-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 kinase 3 beta Starlite/ChEMBL References
Homo sapiens protein kinase C, alpha Starlite/ChEMBL References
Homo sapiens protein kinase C, beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis serine threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi Protein kinase c protein 2 Get druggable targets OG5_129482 All targets in OG5_129482
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus granulosus RNA directed DNA polymerase 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
Schistosoma japonicum Protein kinase C gamma type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Leishmania donovani glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis Protein kinase C, brain isozyme 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
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) AGC/PKC/ALPHA 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
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis telomerase reverse transcriptase subunit 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
Schistosoma japonicum Protein kinase C alpha type, putative 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
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing Get druggable targets OG5_129482 All targets in OG5_129482
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus Protein kinase C brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126888 All targets in OG5_126888
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 0.0021 0.0088 0.0262
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0058 0.3361 0.3302
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0058 0.3361 0.5
Trichomonas vaginalis AGC family protein kinase 0.0021 0.0088 0.0262
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0099 0.6944 0.8808
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0058 0.3361 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.3361 1
Brugia malayi intracellular kinase 0.0058 0.3361 0.4022
Trichomonas vaginalis AGC family protein kinase 0.0021 0.0088 0.0262
Plasmodium falciparum glycogen synthase kinase 3 0.0058 0.3361 0.5
Echinococcus multilocularis RNA directed DNA polymerase 0.0095 0.659 0.6559
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0058 0.3361 0.4205
Loa Loa (eye worm) hypothetical protein 0.011 0.7872 1
Trichomonas vaginalis AGC family protein kinase 0.0021 0.0088 0.0262
Plasmodium vivax glycogen synthase kinase 3, putative 0.0058 0.3361 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0058 0.3361 1
Trichomonas vaginalis AGC family protein kinase 0.0021 0.0088 0.0262
Entamoeba histolytica protein kinase domain containing protein 0.0058 0.3361 1
Brugia malayi Protein kinase c protein 2 0.0114 0.8226 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.659 0.8353
Trichomonas vaginalis AGC family protein kinase 0.0021 0.0088 0.0262
Echinococcus granulosus protein kinase C gamma type 0.0119 0.8718 0.8707
Trichomonas vaginalis AGC family protein kinase 0.0021 0.0088 0.0262
Giardia lamblia Kinase, CMGC GSK 0.0058 0.3361 0.5
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0134 1 1
Giardia lamblia Kinase, CMGC GSK 0.0058 0.3361 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.0039 0.1636 0.1562
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0058 0.3361 0.4205
Schistosoma mansoni atypical protein kinase C 0.0036 0.137 0.1293
Trichomonas vaginalis AGC family protein kinase 0.0021 0.0088 0.0262
Echinococcus multilocularis protein kinase c iota type 0.0036 0.137 0.1293
Entamoeba histolytica protein kinase, putative 0.0058 0.3361 1
Brugia malayi protein kinase C II. 0.0039 0.1636 0.1903
Echinococcus granulosus RNA directed DNA polymerase 0.0095 0.659 0.6559
Schistosoma mansoni serine/threonine protein kinase 0.0134 1 1
Trichomonas vaginalis AGC family protein kinase 0.0021 0.0088 0.0262
Echinococcus multilocularis protein kinase shaggy 0.0058 0.3361 0.3302
Echinococcus granulosus protein kinase c epsilon type 0.0039 0.1636 0.1562
Schistosoma mansoni serine/threonine protein kinase 0.0134 1 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0058 0.3361 0.3302
Onchocerca volvulus 0.0058 0.3361 0.5
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0058 0.3361 1
Echinococcus granulosus protein kinase shaggy 0.0058 0.3361 0.3302
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0039 0.1636 0.1989
Schistosoma mansoni serine/threonine protein kinase 0.0039 0.1636 0.1562
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.3361 1
Echinococcus multilocularis serine threonine protein kinase 0.0119 0.8718 0.8707
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0095 0.659 0.6559
Echinococcus granulosus protein kinase c iota type 0.0036 0.137 0.1293
Trypanosoma brucei protein kinase, putative 0.0058 0.3361 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0058 0.3361 0.3302
Trichomonas vaginalis AGC family protein kinase 0.0021 0.0088 0.0262
Trichomonas vaginalis AGC family protein kinase 0.0021 0.0088 0.0262

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) uM Inhibition of Protein kinase C zeta (not determined) ChEMBL. 12941331
IC50 (binding) uM Inhibition of Protein kinase C epsilon (Not determined) ChEMBL. 12941331
IC50 (binding) uM Inhibition of Protein kinase C delta (not determined) ChEMBL. 12941331
IC50 (binding) 0 uM Inhibition of Protein kinase C delta (not determined) ChEMBL. 12941331
IC50 (binding) 0 uM Inhibition of Protein kinase C epsilon (Not determined) ChEMBL. 12941331
IC50 (binding) 0 uM Inhibition of Protein kinase C zeta (not determined) ChEMBL. 12941331
IC50 (binding) = 0.031 uM Inhibition of Glycogen synthase kinase-3 beta ChEMBL. 12941331
IC50 (binding) = 0.031 uM Inhibition of Glycogen synthase kinase-3 beta ChEMBL. 12941331
IC50 (binding) = 0.11 uM Inhibition of Protein kinase C beta 2 ChEMBL. 12941331
IC50 (binding) = 0.11 uM Inhibition of Protein kinase C beta 2 ChEMBL. 12941331
IC50 (binding) = 0.3 uM Inhibition of Protein kinase C beta 1 ChEMBL. 12941331
IC50 (binding) = 0.3 uM Inhibition of Protein kinase C beta 1 ChEMBL. 12941331
IC50 (binding) = 0.91 uM Inhibition of Protein kinase C alpha ChEMBL. 12941331
IC50 (binding) = 0.91 uM Inhibition of Protein kinase C alpha ChEMBL. 12941331
Inhibition (binding) = 36 % Inhibition of Protein kinase C gamma at 1 uM ChEMBL. 12941331
Inhibition (binding) = 36 % Inhibition of Protein kinase C gamma at 1 uM ChEMBL. 12941331

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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