Detailed information for compound 1981957

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.799 | Formula: C16H17ClN6O
  • H donors: 2 H acceptors: 4 LogP: 2.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@H]1CCCC[C@@H]1n1nc(c(c1)C(=O)N)Nc1cncc(c1)Cl
  • InChi: 1S/C16H17ClN6O/c17-11-5-12(8-20-7-11)21-16-13(15(19)24)9-23(22-16)14-4-2-1-3-10(14)6-18/h5,7-10,14H,1-4H2,(H2,19,24)(H,21,22)/t10-,14+/m1/s1
  • InChiKey: NRNWVICTVFVGBO-YGRLFVJLSA-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 1 Starlite/ChEMBL No references
Homo sapiens Janus kinase 2 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
Onchocerca volvulus 0.001 0.5 0.5
Brugia malayi protein-tyrosine kinase 0.001 0.5 0.5
Onchocerca volvulus 0.001 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.001 0.5 0.5
Onchocerca volvulus 0.001 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.5 0.5
Brugia malayi SH2 domain containing protein 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.5 0.5
Brugia malayi hypothetical protein 0.001 0.5 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase ABL1 0.001 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.001 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.5 0.5
Loa Loa (eye worm) TK protein kinase 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.001 0.5 0.5
Echinococcus multilocularis tyrosine kinase 0.001 0.5 0.5
Echinococcus multilocularis c src tyrosine kinase 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase shark 0.001 0.5 0.5
Onchocerca volvulus 0.001 0.5 0.5
Brugia malayi SH2 domain containing protein 0.001 0.5 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.001 0.5 0.5
Onchocerca volvulus 0.001 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.001 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Srms 0.001 0.5 0.5
Echinococcus granulosus tyrosine kinase 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.5 0.5
Loa Loa (eye worm) SRC-1 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase shark 0.001 0.5 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Blk 0.001 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.5 0.5
Echinococcus granulosus tyrosine kinase 0.001 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.001 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.5 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.001 0.5 0.5
Brugia malayi SRC-1 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.5 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fps85D 0.001 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.5 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.5 0.5
Echinococcus granulosus c src tyrosine kinase 0.001 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.001 0.5 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.001 0.5 0.5
Onchocerca volvulus 0.001 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.001 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.5 0.5
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.001 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 39 nM BindingDB_Patents: HTRF Assay. The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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