Detailed information for compound 2114802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.124 | Formula: C15H16F2N4O2
  • H donors: 2 H acceptors: 3 LogP: 2.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 0
  • SMILES: OC(=N)/C=C/c1c[nH]c2c1c(OC1CCC(CC1)(F)F)ncn2
  • InChi: InChI=1S/C15H16F2N4O2/c16-15(17)5-3-10(4-6-15)23-14-12-9(1-2-11(18)22)7-19-13(12)20-8-21-14/h1-2,7-8,10H,3-6H2,(H2,18,22)(H,19,20,21)/b2-1+
  • InChiKey: IIBQLYSZHMEQIH-OWOJBTEDSA-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 TGF-beta activated kinase 1/MAP3K7 binding protein 1 No references
Homo sapiens mitogen-activated protein kinase kinase kinase 7 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis kinase protein Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus granulosus 3'partial|mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Loa Loa (eye worm) TKL/MLK/TAK1 protein kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus granulosus mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis kinase protein Get druggable targets OG5_132679 All targets in OG5_132679
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus granulosus 5'partial|3'partial|mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 7 Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
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 mitogen activated protein kinase kinase kinase 0.0109 1 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0109 1 1
Loa Loa (eye worm) TKL/MLK/TAK1 protein kinase 0.0109 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16 nM Biological Assay BINDINGDB. No reference
IC50 (binding) = 0.016 uM Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay PATENT. No reference
IC50 (binding) = 0.18 uM Inhibition of TAK1 in human A549 cells assessed as decrease in recombinant human IL-1beta-stimulated IL6 production preincubated for 3 hrs followed by IL-1beta stimulation measured after 18 hrs PATENT. No reference
Inhibition (binding) = 0 % Inhibition of TAK1 in human A549 cells assessed as decrease in recombinant human IL-1beta-stimulated IL6 production at 50 uM preincubated for 3 hrs followed by IL-1beta stimulation measured after 18 hrs relative to control PATENT. No reference
Inhibition (binding) = 0 % Inhibition of TAK1 in human A549 cells assessed as decrease in recombinant human IL-1beta-stimulated IL6 production at 5 uM preincubated for 3 hrs followed by IL-1beta stimulation measured after 18 hrs relative to control PATENT. 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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