Detailed information for compound 1976435

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.515 | Formula: C24H28F2N6O2
  • H donors: 2 H acceptors: 4 LogP: 2.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CCN(CC1)CCNC(=O)c1cnn2c1nc(cc2)N1CCC[C@@H]1c1cc(F)ccc1F
  • InChi: 1S/C24H28F2N6O2/c25-16-3-4-20(26)18(14-16)21-2-1-9-31(21)22-7-12-32-23(29-22)19(15-28-32)24(34)27-8-13-30-10-5-17(33)6-11-30/h3-4,7,12,14-15,17,21,33H,1-2,5-6,8-11,13H2,(H,27,34)/t21-/m1/s1
  • InChiKey: ZYIYWAPOCQBZSM-OAQYLSRUSA-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 Janus kinase 2 Starlite/ChEMBL No references
Homo sapiens neurotrophic tyrosine kinase, receptor, type 1 Starlite/ChEMBL No 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 c src tyrosine kinase 0.0009 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0009 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0009 1 1
Onchocerca volvulus 0.0009 1 1
Brugia malayi Protein kinase domain containing protein 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0009 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0009 1 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0009 1 1
Brugia malayi Protein kinase domain containing protein 0.0009 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0009 1 1
Schistosoma mansoni tyrosine kinase 0.0009 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0009 1 1
Schistosoma mansoni tyrosine kinase 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0009 1 1
Echinococcus granulosus tyrosine kinase 0.0009 1 1
Schistosoma mansoni tyrosine kinase 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0009 1 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0009 1 1
Loa Loa (eye worm) TK/ABL protein kinase 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0009 1 1
Brugia malayi SRC-1 0.0009 1 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0009 1 1
Brugia malayi SH2 domain containing protein 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0009 1 1
Schistosoma mansoni tyrosine kinase 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0009 1 1
Schistosoma mansoni tyrosine kinase 0.0009 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0009 1 1
Echinococcus multilocularis tyrosine kinase 0.0009 1 1
Echinococcus multilocularis c src tyrosine kinase 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0009 1 1
Onchocerca volvulus 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0009 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase Srms 0.0009 1 1
Echinococcus granulosus tyrosine kinase 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0009 1 1
Loa Loa (eye worm) SRC-1 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase shark 0.0009 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0009 1 1
Onchocerca volvulus 0.0009 1 1
Schistosoma mansoni tyrosine kinase 0.0009 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0009 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0009 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0009 1 1
Brugia malayi SH2 domain containing protein 0.0009 1 1
Brugia malayi hypothetical protein 0.0009 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0009 1 1
Onchocerca volvulus 0.0009 1 1
Onchocerca volvulus 0.0009 1 1
Brugia malayi protein-tyrosine kinase 0.0009 1 1
Brugia malayi Protein kinase domain containing protein 0.0009 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0009 1 1
Onchocerca volvulus 0.0009 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0009 1 1
Loa Loa (eye worm) TK protein kinase 0.0009 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0009 1 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0009 1 1
Brugia malayi Protein kinase domain containing protein 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.6 nM BindingDB_Patents: ELISA Assay. An enzyme-linked immunosorbant assay (ELISA) was used to assess TrkA kinase activity in the presence of inhibitors. Immulon 4HBX 384-well microtiter plates (Thermo part #8755) were coated with a 0.025 mg/mL solution of poly (Glu, Ala, Tyr; 6:3:1; Sigma P3899). Various concentrations of test compound, 2.5 nM TrkA (Invitrogen Corp., histidine-tagged recombinant human TrkA, cytoplasmic domain), and 500 uM ATP were incubated for 25 minutes at ambient temperature in the coated plates while shaking The assay buffer consisted of 25 mM MOPS pH 7.5, 0.005% (v/v) Triton X-100 and 5 mM MgCl2. The reaction mixture was removed from the plate by washing with PBS containing 0.1% (v/v) Tween 20. The phosphorylated reaction product was detected using 0.2 ug/mL of a phosphotyrosine specific monoclonal antibody (clone PY20) conjugated to horseradish peroxidase in conjunction with the TMB Peroxidase Substrate System (KPL). ChEMBL. No reference
IC50 (binding) = 11.6 nM ELISA Assay BINDINGDB. No reference
IC50 (binding) > 1000 nM BindingDB_Patents: Inhibition Assay. Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mixture contained 500 µM ATP, 10 µM Omnia Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 4 nM Jak2 in a total volume of 20 µL. Human Jak2 kinase domain comprising amino acids 808-1132 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV4210). ChEMBL. No reference
IC50 (binding) > 1000 nM BindingDB_Patents: Inhibition Assay. Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mixture contained 500 µM ATP, 10 µM Omnia Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 4 nM Jak2 in a total volume of 20 µL. Human Jak2 kinase domain comprising amino acids 808-1132 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV4210). 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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