Detailed information for compound 1959311

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.431 | Formula: C23H20F3N5O4
  • H donors: 2 H acceptors: 4 LogP: 3.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1ccc(c(c1)OC)Nc1ncc(c(n1)Oc1cccc2c1C(=O)N(C2)C)C(F)(F)F
  • InChi: 1S/C23H20F3N5O4/c1-27-19(32)12-7-8-15(17(9-12)34-3)29-22-28-10-14(23(24,25)26)20(30-22)35-16-6-4-5-13-11-31(2)21(33)18(13)16/h4-10H,11H2,1-3H3,(H,27,32)(H,28,29,30)
  • InChiKey: DRSLOQHSBCPCCT-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 protein tyrosine kinase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Loa Loa (eye worm) TK/FAK protein kinase Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus multilocularis protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus granulosus protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum Protein tyrosine kinase 2 beta, putative Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
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
Plasmodium falciparum enoyl-acyl carrier reductase 0.2997 1 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0203 0 0.5
Leishmania major pteridine reductase 1 0.0203 0 0.5
Loa Loa (eye worm) TK/FAK protein kinase 0.0309 0.0379 1
Trichomonas vaginalis hypothetical protein 0.2997 1 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0203 0 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.2997 1 1
Echinococcus multilocularis protein tyrosine kinase 0.0305 0.0366 1
Trypanosoma brucei pteridine reductase 1 0.0203 0 0.5
Onchocerca volvulus 0.0203 0 0.5
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0203 0 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.2997 1 1
Brugia malayi Protein kinase domain containing protein 0.0309 0.0379 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.2997 1 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.2997 1 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.2997 1 1
Trypanosoma brucei oxidoreductase-like protein 0.0203 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0203 0 0.5
Echinococcus granulosus protein tyrosine kinase 0.0305 0.0366 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0203 0 0.5
Leishmania major oxidoreductase-like protein 0.0203 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0203 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.2997 1 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0203 0 0.5
Onchocerca volvulus 0.0203 0 0.5
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0203 0 0.5
Schistosoma mansoni tyrosine kinase 0.0305 0.0366 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM BindingDB_Patents: Enzyme Assay. This test uses active PTK2 enzyme (Invitrogen Code PV3832) and poly-Glu-Tyr (4:1, Sigma P-0275) as the kinase substrate. The kinase activity is detected by means of the phosphorylation of the substrate in a DELFIA assay. The phosphorylated substrate is detected with the europium-labelled phosphotyrosine antibody PY20 (Perkin Elmer, No.: AD0038).In order to determine concentration-activity curves with PTK2-inhibitors the compounds are serially diluted in 10% DMSO/H2O and 10 uL of each dilution are dispensed per well in a 96-well microtitre plate (clear U-shaped base plate, Greiner No. 650101) (the inhibitors are tested in duplicates) and mixed with 10 uL/well of PTK2 kinase (0.01 ug/well). PTK2 kinase is diluted accordingly beforehand with kinase dilution buffer (20 mM TRIS/HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol with the addition of freshly prepared BSA (fraction V 1 mg/mL) and DTT (1 mM)). 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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