Detailed information for compound 1984429

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.023 | Formula: C28H31ClN4O4
  • H donors: 1 H acceptors: 4 LogP: 3.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1O)Cl)c1ccc2c(c1)c(N1CCN(CC1)C(=O)CN(C)C)c(cn2)C(=O)C1CC1
  • InChi: 1S/C28H31ClN4O4/c1-31(2)16-25(34)32-8-10-33(11-9-32)26-20-12-18(19-13-22(29)28(36)24(14-19)37-3)6-7-23(20)30-15-21(26)27(35)17-4-5-17/h6-7,12-15,17,36H,4-5,8-11,16H2,1-3H3
  • InChiKey: UQVVVEQIKFQOQQ-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 maternal embryonic leucine zipper kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08799 maternal embryonic leucine zipper kinase, putative Get druggable targets OG5_133787 All targets in OG5_133787
Echinococcus granulosus maternal embryonic leucine zipper kinase Get druggable targets OG5_133787 All targets in OG5_133787
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_133787 All targets in OG5_133787
Schistosoma japonicum gsx family homeobox protein; serine/threonine kinase Get druggable targets OG5_133787 All targets in OG5_133787
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase Get druggable targets OG5_133787 All targets in OG5_133787
Schistosoma mansoni serine/threonine kinase Get druggable targets OG5_133787 All targets in OG5_133787
Echinococcus multilocularis maternal embryonic leucine zipper kinase Get druggable targets OG5_133787 All targets in OG5_133787
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_133787 All targets in OG5_133787
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_133787 All targets in OG5_133787
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_133787 All targets in OG5_133787
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 CMGC family protein kinase 0.0056 0.0572 0.0571
Entamoeba histolytica protein kinase domain containing protein 0.0056 0.0572 1
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0572 0.0571
Echinococcus multilocularis protein kinase shaggy 0.0056 0.0572 0.1136
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0056 0.0572 0.1136
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0056 0.0572 0.0571
Schistosoma mansoni serine/threonine kinase 0.0149 1 1
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.01 0.5038 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5038 0.5037
Echinococcus multilocularis cyclin dependent kinase 1 0.005 0.0001 0.0003
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0001 0.0001
Trichomonas vaginalis CAMK family protein kinase 0.0149 1 1
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0001 0.0001
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.0149 1 1
Echinococcus multilocularis cyclin dependent kinase 0.005 0.0001 0.0003
Brugia malayi intracellular kinase 0.0056 0.0572 0.0571
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0056 0.0572 1
Trypanosoma brucei protein kinase, putative 0.0056 0.0572 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0056 0.0572 0.0572
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5038 0.5037
Echinococcus granulosus cyclin dependent kinase 0.005 0.0001 0.0003
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0056 0.0572 1
Giardia lamblia Kinase, CMGC GSK 0.0056 0.0572 1
Echinococcus granulosus cyclin dependent kinase 1 0.005 0.0001 0.0003
Entamoeba histolytica protein kinase domain containing protein 0.0056 0.0572 1
Onchocerca volvulus 0.0056 0.0572 0.5
Entamoeba histolytica protein kinase, putative 0.0056 0.0572 1
Plasmodium falciparum glycogen synthase kinase 3 0.0056 0.0572 1
Echinococcus granulosus protein kinase shaggy 0.0056 0.0572 0.1136
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.005 0.0001 0.0003
Echinococcus multilocularis cyclin dependent kinase 1 0.005 0.0001 0.0003
Giardia lamblia Kinase, CMGC GSK 0.0056 0.0572 1
Echinococcus multilocularis cyclin dependent kinase 5 0.005 0.0001 0.0003
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0056 0.0572 0.0571
Echinococcus granulosus cyclin dependent kinase 5 0.005 0.0001 0.0003
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0056 0.0572 1
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.01 0.5038 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0056 0.0572 0.1136
Plasmodium vivax glycogen synthase kinase 3, putative 0.0056 0.0572 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 nM BindingDB_Patents: Kinase Assay. MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature. 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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