Detailed information for compound 1975579

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.533 | Formula: C24H29N7O2
  • H donors: 2 H acceptors: 4 LogP: 1.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)C(=O)Nc1n[nH]c2c1CN(C2(C)C)C(=O)N1C[C@@H]2CCCN2C[C@@H]1C
  • InChi: 1S/C24H29N7O2/c1-15-12-29-9-5-8-18(29)13-30(15)23(33)31-14-19-20(24(31,2)3)27-28-21(19)26-22(32)17-7-4-6-16(10-17)11-25/h4,6-7,10,15,18H,5,8-9,12-14H2,1-3H3,(H2,26,27,28,32)/t15-,18-/m0/s1
  • InChiKey: YZQZDONNJVDDHZ-YJBOKZPZSA-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, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase c protein 2 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 mansoni serine/threonine protein kinase 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 C, brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis serine threonine protein kinase 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
Schistosoma japonicum IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing 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
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) 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
Echinococcus granulosus Protein kinase C brain isozyme 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
Loa Loa (eye worm) hypothetical protein 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 gamma type, putative 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
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
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 multilocularis serine:threonine protein kinase 38 0.001 0.026 0.026
Echinococcus granulosus serine:threonine protein kinase N2 0.001 0.026 0.026
Echinococcus granulosus protein kinase C gamma type 0.0059 0.874 0.874
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Echinococcus granulosus protein kinase c iota type 0.0018 0.152 0.152
Echinococcus multilocularis RNA directed DNA polymerase 0.0048 0.6697 0.6697
Trypanosoma brucei rac serine-threonine kinase, putative 0.001 0.026 0.5
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.001 0.026 0.026
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.001 0.026 0.0327
Schistosoma mansoni atypical protein kinase C 0.0018 0.152 0.152
Loa Loa (eye worm) AGC/AKT protein kinase 0.001 0.026 0.0327
Onchocerca volvulus 0.0009 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Schistosoma mansoni serine/threonine kinase 0.001 0.026 0.026
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.001 0.026 0.026
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.001 0.026 0.026
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.001 0.026 0.026
Echinococcus multilocularis serine:threonine protein kinase N2 0.001 0.026 0.026
Toxoplasma gondii AGC kinase 0.001 0.026 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0019 0.1782 0.2239
Echinococcus multilocularis serine:threonine protein kinase N2 0.001 0.026 0.026
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.1782 0.1782
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.001 0.026 0.026
Schistosoma mansoni serine/threonine protein kinase 0.0067 1 1
Entamoeba histolytica protein kinase, putative 0.001 0.026 0.5
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0048 0.6697 0.6697
Schistosoma mansoni serine/threonine protein kinase 0.0067 1 1
Echinococcus multilocularis protein kinase c iota type 0.0018 0.152 0.152
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.001 0.026 0.0327
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Schistosoma mansoni serine/threonine protein kinase 0.001 0.026 0.026
Entamoeba histolytica protein kinase, putative 0.001 0.026 0.5
Schistosoma mansoni serine/threonine protein kinase 0.001 0.026 0.026
Loa Loa (eye worm) AGC/PKN protein kinase 0.001 0.026 0.0327
Loa Loa (eye worm) hypothetical protein 0.0048 0.6697 0.8417
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.001 0.026 0.0327
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.001 0.026 0.0327
Loa Loa (eye worm) hypothetical protein 0.0055 0.7957 1
Echinococcus granulosus protein kinase c epsilon type 0.0019 0.1782 0.1782
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0067 1 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.001 0.026 0.026
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.026 1
Echinococcus granulosus NDR protein kinase 0.001 0.026 0.026
Brugia malayi Protein kinase c protein 2 0.0057 0.8257 1
Echinococcus granulosus RNA directed DNA polymerase 0.0048 0.6697 0.6697
Echinococcus multilocularis serine threonine protein kinase 0.0059 0.874 0.874
Schistosoma mansoni serine/threonine protein kinase 0.001 0.026 0.026
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.001 0.026 0.0327
Schistosoma mansoni serine/threonine protein kinase 0.001 0.026 0.026
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0049 0.6997 0.8794
Entamoeba histolytica protein kinase, putative 0.001 0.026 0.5
Brugia malayi protein kinase C II. 0.0019 0.1782 0.1903
Echinococcus multilocularis protein kinase c epsilon type 0.0019 0.1782 0.1782
Entamoeba histolytica protein kinase, putative 0.001 0.026 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.026 0.0327

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 17.1 nM BindingDB_Patents: Inhibition Assay. Protein Kinase C beta 2 (PKC beta II) catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the PKC Pseudosubstrate peptide (A->S, RFARKGSLRQKNV). This transfer is coupled to the oxidation of p-NADH through the activities of Pyruvate Kinase (PK) and Lactate Dehydrogenase (LDH). (3-NADH conversion to NAD+ is monitored by the decrease in absorbance at 340 nm (e=6.22 cm-1 mM-1) using a Molecular Devices SPECTRA max PLUS spectrophotometer.A typical assay was carried out on a 96-well, clear microtiter plate in a Molecular Devices spectrophotometer for 20 minutes at 30 C. in 0.1 mL of assay buffer containing 50 mM HEPES, pH 7.4, 5 nM PKC, 23 units of pyruvate kinase, 33 units of lactate dehydrogenase, 0.15 mM peptide, 0.1 mM ATP, 1 mM DTT, 4 mM PEP, 8 mM MgCl2, 0.3 mM NADH, 60 mM CaCl2, 10 mg/mL PS, 50 ng/mL PMA, 7.5% DMSO and from about 10,000 nM to 0.169 nM compound inhibitor. ChEMBL. 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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