Detailed information for compound 1993261

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 273.357 | Formula: C13H15N5S
  • H donors: 3 H acceptors: 2 LogP: 1.76 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCc1ccc2c(c1)sc(n2)c1c(C)[nH]nc1N
  • InChi: 1S/C13H15N5S/c1-7-11(12(14)18-17-7)13-16-9-4-3-8(6-15-2)5-10(9)19-13/h3-5,15H,6H2,1-2H3,(H3,14,17,18)
  • InChiKey: NQWZDRDBSYKWHS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin-linked 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:K06272 integrin-linked kinase, putative Get druggable targets OG5_132787 All targets in OG5_132787
Echinococcus granulosus integrin linked protein kinase Get druggable targets OG5_132787 All targets in OG5_132787
Echinococcus multilocularis integrin linked protein kinase Get druggable targets OG5_132787 All targets in OG5_132787
Schistosoma japonicum Integrin-linked protein kinase, putative Get druggable targets OG5_132787 All targets in OG5_132787
Loa Loa (eye worm) TKL/MLK/ILK protein kinase Get druggable targets OG5_132787 All targets in OG5_132787
Brugia malayi integrin-linked kinase Get druggable targets OG5_132787 All targets in OG5_132787
Schistosoma mansoni protein kinase Get druggable targets OG5_132787 All targets in OG5_132787
Schistosoma mansoni protein kinase Get druggable targets OG5_132787 All targets in OG5_132787
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 TKL family protein kinase 0.0002 0 0.5
Schistosoma mansoni protein kinase 0.01 1 1
Giardia lamblia Protein 21.1 0.0002 0 0.5
Entamoeba histolytica ankyrin repeat protein 0.0002 0 0.5
Echinococcus multilocularis integrin linked protein kinase 0.01 1 1
Onchocerca volvulus 0.0002 0 0.5
Loa Loa (eye worm) TKL/MLK/ILK protein kinase 0.01 1 1
Schistosoma mansoni protein kinase 0.01 1 1
Giardia lamblia Kinase, NEK 0.0002 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0002 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0002 0 0.5
Entamoeba histolytica protein kinase, putative 0.0002 0 0.5
Entamoeba histolytica protein kinase, putative 0.0002 0 0.5
Echinococcus granulosus integrin linked protein kinase 0.01 1 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0002 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0002 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 500 nM BindingDB_Patents: In Vitro Ezyme Assay. 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps. ChEMBL. No reference
IC50 (binding) = 500 nM BindingDB_Patents: In Vitro Ezyme Assay. 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps. ChEMBL. No reference
IC50 (binding) = 0.5 uM Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.