Detailed information for compound 1981943

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.46 | Formula: C22H25F4N5O2
  • H donors: 3 H acceptors: 4 LogP: 4.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@H]1CCCC[C@@H]1n1cc(c(n1)Nc1ccc(c(c1)F)C([C@H](C(F)(F)F)O)(C)C)C(=O)N
  • InChi: 1S/C22H25F4N5O2/c1-21(2,20(33)22(24,25)26)15-8-7-13(9-16(15)23)29-19-14(18(28)32)11-31(30-19)17-6-4-3-5-12(17)10-27/h7-9,11-12,17,20,33H,3-6H2,1-2H3,(H2,28,32)(H,29,30)/t12-,17+,20-/m1/s1
  • InChiKey: GGBHZHPMOABWPY-GIJMVEMTSA-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 2 Starlite/ChEMBL No references
Homo sapiens Janus kinase 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 netrin receptor unc 5 0.0015 0.1112 0.1112
Echinococcus granulosus nuclear factor of activated T cells 5 0.0079 0.868 0.868
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.0508 0.0508
Onchocerca volvulus 0.001 0.0508 0.066
Echinococcus granulosus jun protein 0.009 1 1
Schistosoma mansoni hypothetical protein 0.0073 0.7991 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0244 0.0244
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0008 0.0244 0.0244
Brugia malayi hypothetical protein 0.0071 0.7697 0.7697
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0508 0.0508
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.001 0.0508 0.0508
Echinococcus granulosus tyrosine protein kinase ABL1 0.001 0.0508 0.0508
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 0.0244 0.0306
Loa Loa (eye worm) hypothetical protein 0.0008 0.0244 0.0252
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0008 0.0244 0.0252
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0015 0.1112 0.1112
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.0508 0.0523
Brugia malayi SRC-1 0.001 0.0508 0.0508
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0008 0.0244 0.0252
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0508 0.0508
Onchocerca volvulus 0.001 0.0508 0.066
Echinococcus granulosus tyrosine protein kinase Srms 0.001 0.0508 0.0508
Loa Loa (eye worm) hypothetical protein 0.0008 0.0244 0.0252
Loa Loa (eye worm) hypothetical protein 0.0008 0.0244 0.0252
Echinococcus multilocularis tyrosine protein kinase shark 0.001 0.0523 0.0523
Brugia malayi Protein kinase domain containing protein 0.001 0.0508 0.0508
Echinococcus granulosus tyrosine protein kinase Blk 0.001 0.0508 0.0508
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0508 0.0508
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.0508 0.0523
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0508 0.0508
Onchocerca volvulus Netrin receptor homolog 0.0015 0.1112 0.1445
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.009 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.0508 0.0508
Brugia malayi steroid hormone receptor 0.0008 0.0244 0.0244
Echinococcus multilocularis netrin receptor unc 5 0.0015 0.1112 0.1112
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0015 0.1112 0.1112
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.0508 0.0523
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0244 0.0244
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0008 0.0244 0.0317
Schistosoma mansoni tyrosine kinase 0.001 0.0508 0.0636
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0008 0.0244 0.0244
Schistosoma mansoni tyrosine kinase 0.001 0.0523 0.0655
Brugia malayi Protein kinase domain containing protein 0.001 0.0508 0.0508
Echinococcus multilocularis thyroid hormone receptor alpha 0.0008 0.0244 0.0244
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0015 0.1112 0.1146
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.009 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0244 0.0244
Onchocerca volvulus 0.0008 0.0244 0.0317
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0008 0.0244 0.0244
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0008 0.0244 0.0306
Schistosoma mansoni retinoic acid receptor RXR 0.0008 0.0244 0.0306
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0008 0.0244 0.0244
Loa Loa (eye worm) SRC-1 0.001 0.0508 0.0523
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0008 0.0244 0.0244
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.0244 0.0244
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.0508 0.0508
Echinococcus granulosus tyrosine protein kinase shark 0.001 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0087 0.9706 1
Echinococcus granulosus c src tyrosine kinase 0.001 0.0508 0.0508
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0244 0.0306
Brugia malayi ecdysteroid receptor 0.0008 0.0244 0.0244
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0015 0.1112 0.1146
Brugia malayi hypothetical protein 0.001 0.0508 0.0508
Schistosoma mansoni tyrosine kinase 0.001 0.0508 0.0636
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.0508 0.0523
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0508 0.0508
Loa Loa (eye worm) hypothetical protein 0.0008 0.0244 0.0252
Echinococcus granulosus tyrosine kinase 0.001 0.0508 0.0508
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.0508 0.0523
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.0508 0.0508
Echinococcus granulosus Ankyrin 0.0016 0.1128 0.1128
Echinococcus granulosus death domain containing protein 0.0015 0.1112 0.1112
Brugia malayi protein-tyrosine kinase 0.001 0.0508 0.0508
Echinococcus granulosus FTZ F1 alpha 0.0008 0.0244 0.0244
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0508 0.0508
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0008 0.0244 0.0244
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0008 0.0244 0.0252
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0008 0.0244 0.0306
Brugia malayi Protein kinase domain containing protein 0.001 0.0508 0.0508
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.0508 0.0523
Schistosoma mansoni nuclear hormone receptor 0.0008 0.0244 0.0306
Echinococcus granulosus tyrosine kinase 0.001 0.0508 0.0508
Loa Loa (eye worm) hypothetical protein 0.0008 0.0244 0.0252
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0244 0.0244
Schistosoma mansoni steroid hormone receptor ad4bp 0.0008 0.0244 0.0306
Onchocerca volvulus 0.001 0.0508 0.066
Schistosoma mansoni netrin receptor unc5 0.0015 0.1112 0.1392
Brugia malayi SH2 domain containing protein 0.001 0.0508 0.0508
Schistosoma mansoni hypothetical protein 0.0015 0.1112 0.1392
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0508 0.0636
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0508 0.0508
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0008 0.0244 0.0252
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.0508 0.0508
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.0508 0.0508
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0008 0.0244 0.0244
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.0508 0.0508
Echinococcus multilocularis jun protein 0.009 1 1
Schistosoma mansoni tyrosine kinase 0.001 0.0508 0.0636
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0244 0.0244
Onchocerca volvulus 0.001 0.0508 0.066
Brugia malayi Protein kinase domain containing protein 0.001 0.0508 0.0508
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0008 0.0244 0.0244
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0008 0.0244 0.0244
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.0508 0.0508
Brugia malayi Protein kinase domain containing protein 0.0015 0.1112 0.1112
Loa Loa (eye worm) hypothetical protein 0.0016 0.1128 0.1162
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0244 0.0244
Schistosoma mansoni jun-related protein 0.0073 0.7991 1
Brugia malayi nuclear hormone receptor 0.0008 0.0244 0.0244
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0244 0.0244
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0008 0.0244 0.0306
Loa Loa (eye worm) hypothetical protein 0.0008 0.0244 0.0252
Onchocerca volvulus 0.001 0.0508 0.066
Brugia malayi Steroid receptor seven-up type 2 0.0008 0.0244 0.0244
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0244 0.0306
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0016 0.1128 0.1411
Brugia malayi Uncoordinated protein 44 0.0015 0.1112 0.1112
Echinococcus multilocularis tyrosine protein kinase ABL1 0.001 0.0508 0.0508
Echinococcus multilocularis tyrosine protein kinase Srms 0.001 0.0508 0.0508
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0008 0.0244 0.0244
Onchocerca volvulus 0.0071 0.7697 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.0508 0.0508
Echinococcus granulosus ecdysone induced protein 78C 0.0008 0.0244 0.0244
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.0508 0.0508
Loa Loa (eye worm) TK/ABL protein kinase 0.001 0.0508 0.0523
Echinococcus multilocularis ecdysone induced protein 78C 0.0008 0.0244 0.0244
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0008 0.0244 0.0244
Schistosoma mansoni coup transcription factor 0.0008 0.0244 0.0306
Brugia malayi nuclear receptor NHR-88 0.0008 0.0244 0.0244
Loa Loa (eye worm) steroid hormone receptor 0.0008 0.0244 0.0252
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0079 0.868 0.868
Echinococcus multilocularis FTZ F1 alpha 0.0008 0.0244 0.0244
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0008 0.0244 0.0244
Onchocerca volvulus Protein ultraspiracle homolog 0.0008 0.0244 0.0317
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0008 0.0244 0.0244
Brugia malayi Immunoglobulin I-set domain containing protein 0.0015 0.1112 0.1112
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0508 0.0508
Echinococcus multilocularis tyrosine kinase 0.001 0.0508 0.0508
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0508 0.0508
Brugia malayi SH2 domain containing protein 0.001 0.0508 0.0508
Schistosoma mansoni RAR-like nuclear receptor 0.0008 0.0244 0.0306
Brugia malayi Death domain containing protein 0.0015 0.1112 0.1112
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0508 0.0508
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0008 0.0244 0.0252
Echinococcus multilocularis Ankyrin 0.0016 0.1128 0.1128
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.001 0.0508 0.0508
Loa Loa (eye worm) hypothetical protein 0.0008 0.0244 0.0252
Echinococcus granulosus tyrosine protein kinase Fps85D 0.001 0.0508 0.0508
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0008 0.0244 0.0244
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0008 0.0244 0.0244
Schistosoma mansoni ankyrin 23/unc44 0.0015 0.1112 0.1392
Echinococcus multilocularis tyrosine protein kinase Blk 0.001 0.0508 0.0508
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0008 0.0244 0.0252
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0008 0.0244 0.0252
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.0508 0.0523
Onchocerca volvulus Bile acid receptor homolog 0.0008 0.0244 0.0317
Schistosoma mansoni tyrosine kinase 0.001 0.0508 0.0636
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0008 0.0244 0.0306
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0508 0.0508
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.0508 0.0508
Loa Loa (eye worm) hypothetical protein 0.001 0.0508 0.0523
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0244 0.0244
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.0508 0.0523
Brugia malayi Protein kinase domain containing protein 0.001 0.0508 0.0508
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0508 0.0508
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0008 0.0244 0.0244
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.0508 0.0523
Loa Loa (eye worm) TK/FER protein kinase 0.001 0.0508 0.0523
Brugia malayi photoreceptor-specific nuclear receptor 0.0008 0.0244 0.0244
Schistosoma mansoni tyrosine kinase 0.001 0.0508 0.0636
Onchocerca volvulus 0.001 0.0508 0.066
Entamoeba histolytica SH2-protein kinase domain containing protein 0.001 0.0508 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0244 0.0252
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0008 0.0244 0.0306
Loa Loa (eye worm) TK protein kinase 0.001 0.0508 0.0523
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0244 0.0244

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 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.

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