Detailed information for compound 1591574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.664 | Formula: C24H31N5O4S2
  • H donors: 3 H acceptors: 4 LogP: 2.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cnc(c2c1sc(c2)c1ccc(cc1)S(=O)(=O)NC(C)(C)C)N)NCCN1CCOCC1
  • InChi: 1S/C24H31N5O4S2/c1-24(2,3)28-35(31,32)17-6-4-16(5-7-17)20-14-18-21(34-20)19(15-27-22(18)25)23(30)26-8-9-29-10-12-33-13-11-29/h4-7,14-15,28H,8-13H2,1-3H3,(H2,25,27)(H,26,30)
  • InChiKey: ILYLHLOBPWMKMH-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 Janus kinase 3 Starlite/ChEMBL References
Homo sapiens tyrosine kinase 2 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 tyrosine protein kinase Btk29A 0.0015 0.5 0.5
Echinococcus granulosus tyrosine kinase 0.0015 0.5 0.5
Loa Loa (eye worm) TK protein kinase 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
Brugia malayi SH2 domain containing protein 0.0015 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Blk 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 multilocularis tyrosine protein kinase Fyn 0.0015 0.5 0.5
Echinococcus granulosus 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
Echinococcus multilocularis tyrosine kinase 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0015 0.5 0.5
Echinococcus granulosus 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
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0015 0.5 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0015 0.5 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase shark 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
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0015 0.5 0.5
Brugia malayi SRC-1 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 granulosus c src tyrosine kinase 0.0015 0.5 0.5
Brugia malayi SH2 domain containing protein 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
Echinococcus granulosus tyrosine protein kinase ABL1 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 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
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 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 granulosus tyrosine protein kinase Lyn 0.0015 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.5 0.5
Loa Loa (eye worm) SRC-1 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
Brugia malayi protein-tyrosine kinase 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0015 0.5 0.5
Onchocerca volvulus 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase shark 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 proto-oncogene tyrosine-protein kinase src 0.0015 0.5 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0015 0.5 0.5
Onchocerca volvulus 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 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 lyn tyrosine protein kinase blk 0.0015 0.5 0.5
Onchocerca volvulus 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 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
Brugia malayi hypothetical protein 0.0015 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Srms 0.0015 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0015 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) = 10.1 % Fraction unbound in human plasma by equilibrium dialysis ChEMBL. 22087750
IC50 (binding) = 0.002 uM Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay ChEMBL. 22087750
IC50 (binding) = 0.148 uM Inhibition of JAK2 in human PBMC assessed as inhibition of TPO-stimulated STAT5 phosphorylation preincubated for 30 mins prior to TPO challenge measured after 15 mins by intracellular phosflow staining ChEMBL. 22087750
IC50 (binding) = 0.177 uM Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay ChEMBL. 22087750
IC50 (binding) = 0.757 uM Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay ChEMBL. 22087750
IC50 (binding) = 0.963 uM Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay ChEMBL. 22087750
IC50 (binding) = 1.62 uM Inhibition of TEL-fused JAK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay ChEMBL. 22087750
IC50 (binding) = 2.19 uM Inhibition of JAK2 in human whole blood assessed as inhibition of TPO-stimulated STAT5 phosphorylation preincubated for 30 mins prior to TPO challenge measured after 15 mins by intracellular phosflow staining ChEMBL. 22087750
IC50 (binding) = 7.3 uM Inhibition of JAK1/JAK3 in human PBMC assessed as inhibition of IL2-stimulated STATs phosphorylation preincubated for 30 mins prior to IL2 challenge measured after 15 mins by intracellular phosflow staining ChEMBL. 22087750
IC50 (binding) > 25 uM Inhibition of TEL-fused JAK3 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay ChEMBL. 22087750
IC50 (binding) > 25 uM Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay ChEMBL. 22087750
IC50 (binding) > 25 uM Inhibition of JAK1/JAK3 in human whole blood assessed as inhibition of IL2-stimulated STATs phosphorylation preincubated for 30 mins prior to IL2 challenge measured after 15 mins by intracellular phosflow staining ChEMBL. 22087750
Inhibition (binding) = 20 % Inhibition of ROCK2 at 1 uM ChEMBL. 22087750
Inhibition (binding) = 26 % Inhibition of MEK5 at 1 uM ChEMBL. 22087750
Inhibition (binding) = 27 % Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate at 1 uM after 90 mins by TR-FRET assay ChEMBL. 22087750
Inhibition (binding) = 27 % Inhibition of EGFR at 1 uM ChEMBL. 22087750
Inhibition (binding) = 34 % Inhibition of DYRK1B at 1 uM ChEMBL. 22087750
Inhibition (binding) = 61 % Inhibition of TEL-fused JAK1 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation at 25 uM after 60 mins by AlphaScreen assay ChEMBL. 22087750
Inhibition (binding) = 91 % Inhibition of YSK4 at 1 uM ChEMBL. 22087750
Inhibition (binding) = 98 % Inhibition of GAK at 1 uM ChEMBL. 22087750
Inhibition (binding) = 100 % Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate at 1 uM after 90 mins by TR-FRET assay ChEMBL. 22087750

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

1 literature reference was collected for this gene.

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