Detailed information for compound 1998236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.521 | Formula: C22H25FN4O5S
  • H donors: 3 H acceptors: 5 LogP: 4.86 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1cc(F)ccc1Nc1ncnc2c1c(C)c(s2)C(=O)O)CNC(=O)OC(C)(C)C
  • InChi: 1S/C22H25FN4O5S/c1-11(9-24-21(30)32-22(3,4)5)31-15-8-13(23)6-7-14(15)27-18-16-12(2)17(20(28)29)33-19(16)26-10-25-18/h6-8,10-11H,9H2,1-5H3,(H,24,30)(H,28,29)(H,25,26,27)
  • InChiKey: ZFGOQXFXZPXILH-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 MAP kinase interacting serine/threonine kinase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase Get druggable targets OG5_131958 All targets in OG5_131958
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131958 All targets in OG5_131958
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
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.05 1 1
Onchocerca volvulus 0.0045 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 52 nM BindingDB_Patents: Inhibition Assay. Inhibition of kinase activity of Mnk1 and Mnk2a was assessed with the same assay system, using pre-activated GST-Mnk1 or GST-Mnk2a, respectively. The kinase reaction contains 30 uM substrate peptide, 20 uM ATP, 60 nM ligand and one of either 25 nM pre-activated Mnk1 or 2.5 nM pre-activated Mnk2a. The reaction buffer conditions are 16 mM HEPES/KOH pH 7.4, 8 mM MgCl2, 0.4 mM DTT, 0.08% (w/v) bovine serum albumin (BSA, Sigma, Germany, cat. no. A3059), 0.008% (w/v) Pluronic F127 (Sigma, Germany, cat. no. P2443), 3% (v/v) DMSO (Applichem, Germany, cat. no. A3006). The kinase reaction is at 30 C. for 40 min. The kinase reaction is terminated by addition of 0.67 reaction volumes of 1 uM antibody in 20 mM HEPES/KOH pH 7.4, 50 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, Sigma, Germany, cat. no. E5134), 0.5 mM DTT, 0.05% (w/v) polyoxyethylene-sorbitan monolaureate (Tween 20, Sigma, Germany, cat. no. P7949). 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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