Detailed information for compound 1957329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.536 | Formula: C24H23N5O3S
  • H donors: 4 H acceptors: 4 LogP: 4.45 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(c1ccc(cc1)C(=O)Nc1sc(nc1C(=O)N)Nc1ccc2c(c1)cccc2)C
  • InChi: 1S/C24H23N5O3S/c1-29(12-13-30)19-10-7-16(8-11-19)22(32)28-23-20(21(25)31)27-24(33-23)26-18-9-6-15-4-2-3-5-17(15)14-18/h2-11,14,30H,12-13H2,1H3,(H2,25,31)(H,26,27)(H,28,32)
  • InChiKey: KQCYQPBTIWOOIO-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 TRAF2 and NCK interacting kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000437,Prokaryotic membrane lipoprotein lipid attachment site,domain-containing Get druggable targets OG5_128641 All targets in OG5_128641
Schistosoma japonicum Mitogen-activated protein kinase kinase kinase kinase 4, putative Get druggable targets OG5_128641 All targets in OG5_128641
Schistosoma mansoni protein kinase Get druggable targets OG5_128641 All targets in OG5_128641
Schistosoma japonicum ko:K08282 non-specific serine/threonine protein kinase [EC2.7.11.1], putative Get druggable targets OG5_128641 All targets in OG5_128641
Schistosoma japonicum Serine/threonine-protein kinase mig-15, putative Get druggable targets OG5_128641 All targets in OG5_128641
Brugia malayi probable protein kinase Get druggable targets OG5_128641 All targets in OG5_128641
Echinococcus multilocularis Get druggable targets OG5_128641 All targets in OG5_128641
Loa Loa (eye worm) STE/STE20/MSN protein kinase Get druggable targets OG5_128641 All targets in OG5_128641
Echinococcus granulosus serine:threonine protein kinase mig 15 Get druggable targets OG5_128641 All targets in OG5_128641
Schistosoma japonicum Serine/threonine-protein kinase mig-15, putative Get druggable targets OG5_128641 All targets in OG5_128641
Echinococcus granulosus protein kinase Get druggable targets OG5_128641 All targets in OG5_128641
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128641 All targets in OG5_128641
Schistosoma mansoni protein kinase Get druggable targets OG5_128641 All targets in OG5_128641
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 granulosus protein kinase 0.0073 0.5801 0.5831
Schistosoma mansoni protein kinase 0.0073 0.5801 0.5801
Echinococcus multilocularis 0.0073 0.5801 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.9949 1
Schistosoma mansoni protein kinase 0.0103 1 1
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0073 0.5801 0.5831
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0102 0.9949 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 27.4 nM BindingDB_Patents: Kinase Assay. The kinase assays were conducted in a 20 µl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/µl TNIK_N, 1 µM FITC-labeled substrate peptides, including e-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 µM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 µl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences). 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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