Detailed information for compound 2098817

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.446 | Formula: C23H22N4O2
  • H donors: 2 H acceptors: 2 LogP: 2.97 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cn1)c1cc(C(=O)N)c2c(c1)c1ccc(cc1[nH]2)N1CCOCC1
  • InChi: 1S/C23H22N4O2/c1-14-2-3-15(13-25-14)16-10-19-18-5-4-17(27-6-8-29-9-7-27)12-21(18)26-22(19)20(11-16)23(24)28/h2-5,10-13,26H,6-9H2,1H3,(H2,24,28)
  • InChiKey: YMYWXSBNLNQOAB-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 tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens Janus kinase 3 Starlite/ChEMBL References
Homo sapiens Janus kinase 2 Starlite/ChEMBL References
Homo sapiens Janus kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 3'partial|tyrosine protein kinase Fgr 0.0015 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0015 0.5 0.5
Onchocerca volvulus 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0015 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase shark 0.0015 0.5 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0015 0.5 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0015 0.5 0.5
Brugia malayi SH2 domain containing protein 0.0015 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0015 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0015 0.5 0.5
Loa Loa (eye worm) TK protein kinase 0.0015 0.5 0.5
Echinococcus granulosus tyrosine kinase 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine kinase 0.0015 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0015 0.5 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0015 0.5 0.5
Echinococcus granulosus tyrosine kinase 0.0015 0.5 0.5
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Blk 0.0015 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0015 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0015 0.5 0.5
Onchocerca volvulus 0.0015 0.5 0.5
Brugia malayi SH2 domain containing protein 0.0015 0.5 0.5
Echinococcus granulosus c src tyrosine kinase 0.0015 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0015 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0015 0.5 0.5
Echinococcus multilocularis c src tyrosine kinase 0.0015 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0015 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase ABL1 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0015 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0015 0.5 0.5
Brugia malayi SRC-1 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0015 0.5 0.5
Brugia malayi protein-tyrosine kinase 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0015 0.5 0.5
Onchocerca volvulus 0.0015 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0015 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0015 0.5 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0015 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0015 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0015 0.5 0.5
Loa Loa (eye worm) SRC-1 0.0015 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0015 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0015 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0015 0.5 0.5
Onchocerca volvulus 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0015 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Srms 0.0015 0.5 0.5
Brugia malayi hypothetical protein 0.0015 0.5 0.5
Onchocerca volvulus 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase shark 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0015 0.5 0.5
Onchocerca volvulus 0.0015 0.5 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0015 0.5 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0015 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0015 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM BindingDB_Patents: Tyrosine Kinase Assay. The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%. ChEMBL. No reference
IC50 (binding) = 6 nM BindingDB_Patents: Tyrosine Kinase Assay. The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%. ChEMBL. No reference
IC50 (binding) = 6.1 nM Inhibition of JAK2 (unknown origin) ChEMBL. 25987372
IC50 (binding) = 100 nM Inhibition of JAK1 (unknown origin) ChEMBL. 25987372
IC50 (binding) = 117 nM Inhibition of TYK2 (unknown origin) ChEMBL. 25987372
IC50 (binding) = 120 nM Inhibition of JAK2 in human SET2 cells assessed as inhibition of cell proliferation ChEMBL. 25987372
IC50 (binding) = 442 nM Inhibition of JAK3 (unknown origin) ChEMBL. 25987372
IC50 (functional) = 2000 nM Antiproliferative activity against human A549 cells ChEMBL. 25987372

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25987372

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

1 literature reference was collected for this gene.

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