Detailed information for compound 1716016

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 270.33 | Formula: C15H18N4O
  • H donors: 2 H acceptors: 3 LogP: 1.78 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CC[C@H](CC1)n1c(C)nc2c1c1cc[nH]c1nc2
  • InChi: 1S/C15H18N4O/c1-9-18-13-8-17-15-12(6-7-16-15)14(13)19(9)10-2-4-11(20)5-3-10/h6-8,10-11,20H,2-5H2,1H3,(H,16,17)/t10-,11-
  • InChiKey: IFEXWCPEJGCTJO-XYPYZODXSA-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 1 Starlite/ChEMBL References
Homo sapiens Janus kinase 2 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 FTZ F1 nuclear receptor protein 0.0218 0.4044 0.7391
Schistosoma mansoni thyroid hormone receptor 0.0218 0.4044 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0218 0.4044 0.4044
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0218 0.4044 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0218 0.4044 0.7391
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0218 0.4044 1
Schistosoma mansoni RAR-like nuclear receptor 0.0218 0.4044 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0218 0.4044 0.4044
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0218 0.4044 0.4044
Brugia malayi photoreceptor-specific nuclear receptor 0.0218 0.4044 0.4044
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0218 0.4044 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0218 0.4044 0.4044
Brugia malayi nuclear receptor NHR-88 0.0218 0.4044 0.4044
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0218 0.4044 0.7391
Echinococcus multilocularis FTZ F1 alpha 0.0218 0.4044 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0218 0.4044 0.4044
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0218 0.4044 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0218 0.4044 0.7391
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0218 0.4044 1
Brugia malayi nuclear hormone receptor 0.0218 0.4044 0.4044
Echinococcus granulosus FTZ F1 alpha 0.0218 0.4044 0.7391
Loa Loa (eye worm) hypothetical protein 0.0218 0.4044 0.4044
Schistosoma mansoni steroid hormone receptor ad4bp 0.0218 0.4044 1
Loa Loa (eye worm) hypothetical protein 0.0218 0.4044 0.4044
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0218 0.4044 0.4044
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0218 0.4044 0.4044
Schistosoma mansoni nuclear hormone receptor 0.0218 0.4044 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0218 0.4044 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0218 0.4044 0.4044
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0218 0.4044 0.4044
Loa Loa (eye worm) hypothetical protein 0.0218 0.4044 0.4044
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0218 0.4044 1
Loa Loa (eye worm) hypothetical protein 0.0218 0.4044 0.4044
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0218 0.4044 0.4044
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0218 0.4044 1
Loa Loa (eye worm) hypothetical protein 0.0218 0.4044 0.4044
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0218 0.4044 0.7391
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0218 0.4044 0.4044
Onchocerca volvulus 0.0218 0.4044 0.5
Loa Loa (eye worm) hypothetical protein 0.0218 0.4044 0.4044
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0218 0.4044 0.4044
Brugia malayi ecdysteroid receptor 0.0218 0.4044 0.4044
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0218 0.4044 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0254 0.5471 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0218 0.4044 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0218 0.4044 1
Schistosoma mansoni thyroid hormone receptor 0.0218 0.4044 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0218 0.4044 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0218 0.4044 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0218 0.4044 0.4044
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0218 0.4044 0.7391
Loa Loa (eye worm) hypothetical protein 0.0218 0.4044 0.4044
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0218 0.4044 0.4044
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0218 0.4044 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0218 0.4044 1
Echinococcus granulosus ecdysone induced protein 78C 0.0218 0.4044 0.7391
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0218 0.4044 0.4044
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0218 0.4044 0.4044
Schistosoma mansoni retinoic acid receptor RXR 0.0218 0.4044 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0218 0.4044 0.4044
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0218 0.4044 0.4044
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0218 0.4044 0.7391
Loa Loa (eye worm) hypothetical protein 0.0218 0.4044 0.4044
Onchocerca volvulus Protein ultraspiracle homolog 0.0218 0.4044 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0218 0.4044 0.4044
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0218 0.4044 0.4044
Schistosoma mansoni coup transcription factor 0.0218 0.4044 1
Loa Loa (eye worm) steroid hormone receptor 0.0369 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0218 0.4044 0.4044
Onchocerca volvulus Bile acid receptor homolog 0.0218 0.4044 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0218 0.4044 0.4044

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 270 nM Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins ChEMBL. 22698084
EC50 (binding) = 2200 nM Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins ChEMBL. 22698084
Ki (binding) = 5.8 nM Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins ChEMBL. 22698084
Ki (binding) = 24 nM Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins ChEMBL. 22698084
T1/2 (ADMET) > 8 hr Half life in human hepatocytes at 1 uM by LC/MS/MS analysis ChEMBL. 22698084

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.

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