Detailed information for compound 1958514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.429 | Formula: C20H23N5O2
  • H donors: 3 H acceptors: 4 LogP: 2.37 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(c(n1)Nc1ccc(cc1)C1CC1)C(=O)N
  • InChi: 1S/C20H23N5O2/c21-10-14-9-16(26)7-8-18(14)25-11-17(19(22)27)20(24-25)23-15-5-3-13(4-6-15)12-1-2-12/h3-6,11-12,14,16,18,26H,1-2,7-9H2,(H2,22,27)(H,23,24)/t14-,16+,18+/m1/s1
  • InChiKey: CNYOVNDRGAUJDR-HFTRVMKXSA-N  

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 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
Brugia malayi Pre-SET motif family protein 0.0241 0.8739 0.8851
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0017 0.0245 0.0597
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0271 0.9873 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0918 0.2239
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0918 0.2239
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0918 0.2239
Onchocerca volvulus 0.0035 0.0918 0.0918
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0118 0.4102 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0118 0.4102 1
Brugia malayi follicle stimulating hormone receptor 0.0271 0.9873 1
Echinococcus multilocularis tyrosine protein kinase shark 0.001 0.000000054851 0.00000013372
Brugia malayi Melibiase family protein 0.0079 0.2605 0.2639
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.4102 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0918 0.2239
Entamoeba histolytica SH2-protein kinase domain containing protein 0.001 0 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0079 0.2605 0.6351
Plasmodium vivax SET domain protein, putative 0.0035 0.0918 0.5
Brugia malayi Pre-SET motif family protein 0.0035 0.0918 0.093
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.8739 0.8851
Loa Loa (eye worm) hypothetical protein 0.0079 0.2605 0.2639
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.4102 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0918 0.093
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0918 0.2239
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0918 0.1746
Trichomonas vaginalis set domain proteins, putative 0.0274 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.4102 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.087 0.2121
Toxoplasma gondii melibiase subfamily protein 0.0118 0.4102 1
Schistosoma mansoni hypothetical protein 0.006 0.1878 0.4577
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0079 0.2605 0.6351
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0918 0.2239
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0118 0.4102 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0918 0.2239
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.4102 1
Echinococcus granulosus tyrosine protein kinase shark 0.001 0.000000054851 0.00000013372
Schistosoma mansoni tyrosine kinase 0.001 0.000000054851 0.00000013372

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 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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