Detailed information for compound 2240587

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.296 | Formula: C24H37N7O3
  • H donors: 3 H acceptors: 4 LogP: 1.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 0
  • SMILES: OC[C@H](CN1CCN([C@H](C1)C)C(=O)N1Cc2c(C1(C)C)[nH][nH]c2=NC(=O)c1ccccn1)C.C
  • InChi: InChI=1S/C23H33N7O3.CH4/c1-15(14-31)11-28-9-10-29(16(2)12-28)22(33)30-13-17-19(23(30,3)4)26-27-20(17)25-21(32)18-7-5-6-8-24-18;/h5-8,15-16,31H,9-14H2,1-4H3,(H2,25,26,27,32);1H4/t15-,16-;/m0./s1
  • InChiKey: YAOOGUNETYXHHK-MOGJOVFKSA-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis telomerase reverse transcriptase subunit 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 mansoni serine/threonine protein kinase 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
Brugia malayi Protein kinase c protein 2 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
Schistosoma japonicum Calcium-dependent protein kinase C, putative 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 multilocularis RNA directed DNA polymerase 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
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
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 mansoni 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
Echinococcus multilocularis Protein kinase C, brain isozyme 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
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_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 0.001 0.0039 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.791 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.6622 0.8363
Entamoeba histolytica protein kinase, putative 0.001 0.0039 0.5
Entamoeba histolytica protein kinase, putative 0.001 0.0039 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0067 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.1595 0.1562
Echinococcus granulosus protein kinase C gamma type 0.0059 0.8712 0.8707
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0048 0.6622 0.6609
Brugia malayi Protein kinase c protein 2 0.0057 0.8217 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0039 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0049 0.6929 0.8753
Entamoeba histolytica protein kinase, putative 0.001 0.0039 0.5
Brugia malayi protein kinase C II. 0.0019 0.1595 0.1903
Echinococcus granulosus protein kinase c epsilon type 0.0019 0.1595 0.1562
Trichomonas vaginalis AGC family protein kinase 0.001 0.0039 1
Echinococcus granulosus RNA directed DNA polymerase 0.0048 0.6622 0.6609
Trichomonas vaginalis AGC family protein kinase 0.001 0.0039 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0039 1
Echinococcus multilocularis protein kinase c iota type 0.0018 0.1328 0.1293
Echinococcus multilocularis serine threonine protein kinase 0.0059 0.8712 0.8707
Trichomonas vaginalis AGC family protein kinase 0.001 0.0039 1
Toxoplasma gondii AGC kinase 0.001 0.0039 0.5
Schistosoma mansoni atypical protein kinase C 0.0018 0.1328 0.1293
Trichomonas vaginalis AGC family protein kinase 0.001 0.0039 1
Entamoeba histolytica protein kinase, putative 0.001 0.0039 0.5
Trichomonas vaginalis AGC family protein kinase 0.001 0.0039 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0019 0.1595 0.1977
Echinococcus multilocularis protein kinase c epsilon type 0.0019 0.1595 0.1562
Trichomonas vaginalis AGC family protein kinase 0.001 0.0039 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0067 1 1
Echinococcus granulosus protein kinase c iota type 0.0018 0.1328 0.1293
Echinococcus multilocularis RNA directed DNA polymerase 0.0048 0.6622 0.6609
Schistosoma mansoni serine/threonine protein kinase 0.0067 1 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.001 0.0039 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 50.4 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
Ki (binding) = 50.4 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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