Detailed information for compound 1082531

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.365 | Formula: C18H16FN7
  • H donors: 2 H acceptors: 4 LogP: 2.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)[C@H](Nc1ncnc(c1)c1c(N)nn2c1nccc2)C
  • InChi: 1S/C18H16FN7/c1-11(12-3-5-13(19)6-4-12)24-15-9-14(22-10-23-15)16-17(20)25-26-8-2-7-21-18(16)26/h2-11H,1H3,(H2,20,25)(H,22,23,24)/t11-/m1/s1
  • InChiKey: PNFXHJHLWYEAPD-LLVKDONJSA-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 References
Homo sapiens Janus kinase 3 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
Schistosoma mansoni coup transcription factor 0.0151 0.0423 0.0423
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0151 0.0423 0.1226
Loa Loa (eye worm) steroid hormone receptor 0.0151 0.0423 0.1397
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0151 0.0423 0.0465
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0151 0.0423 0.0423
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0151 0.0423 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0151 0.0423 0.1226
Loa Loa (eye worm) hypothetical protein 0.0151 0.0423 0.1397
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0151 0.0423 0.0465
Onchocerca volvulus Bile acid receptor homolog 0.0151 0.0423 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0151 0.0423 0.0423
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.059 0.3029 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0151 0.0423 0.1397
Schistosoma mansoni thyroid hormone receptor 0.1764 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0151 0.0423 0.1226
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0151 0.0423 0.1397
Brugia malayi photoreceptor-specific nuclear receptor 0.0151 0.0423 0.1226
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0151 0.0423 0.1226
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0151 0.0423 0.1226
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0151 0.0423 0.0423
Brugia malayi Nuclear hormone receptor-like 1 0.0661 0.3452 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0151 0.0423 0.5
Loa Loa (eye worm) hypothetical protein 0.0151 0.0423 0.1397
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0151 0.0423 0.0465
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0151 0.0423 0.1397
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0151 0.0423 0.1226
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0151 0.0423 0.0423
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0151 0.0423 0.1226
Loa Loa (eye worm) hypothetical protein 0.0151 0.0423 0.1397
Schistosoma mansoni hypothetical protein 0.1613 0.9103 0.9103
Brugia malayi Nuclear hormone receptor-like 1 0.059 0.3029 0.8774
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0151 0.0423 0.0423
Schistosoma mansoni retinoic acid receptor RXR 0.0151 0.0423 0.0423
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0151 0.0423 0.0423
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0151 0.0423 0.0423
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0151 0.0423 0.1397
Echinococcus granulosus ecdysone induced protein 78C 0.0151 0.0423 0.0465
Loa Loa (eye worm) hypothetical protein 0.0151 0.0423 0.1397
Loa Loa (eye worm) hypothetical protein 0.0151 0.0423 0.1397
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.1613 0.9103 0.9103
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0151 0.0423 0.1397
Onchocerca volvulus 0.0151 0.0423 0.5
Echinococcus granulosus FTZ F1 alpha 0.0151 0.0423 0.0465
Brugia malayi nuclear receptor NHR-88 0.0151 0.0423 0.1226
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0151 0.0423 0.1226
Echinococcus multilocularis FTZ F1 alpha 0.0151 0.0423 0.0423
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0151 0.0423 0.1226
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0151 0.0423 0.0423
Brugia malayi Nuclear hormone receptor-like 1 0.059 0.3029 0.8774
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0151 0.0423 0.1226
Schistosoma mansoni RAR-like nuclear receptor 0.0151 0.0423 0.0423
Brugia malayi Steroid receptor seven-up type 2 0.0151 0.0423 0.1226
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0151 0.0423 0.0465
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0151 0.0423 0.0423
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0151 0.0423 0.0423
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0151 0.0423 0.1226
Schistosoma mansoni nuclear hormone receptor 0.0151 0.0423 0.0423
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0151 0.0423 0.0465
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0151 0.0423 0.0423
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0151 0.0423 0.0465
Echinococcus multilocularis ecdysone induced protein 78C 0.0151 0.0423 0.0423
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.1613 0.9103 1
Brugia malayi steroid hormone receptor 0.0151 0.0423 0.1226
Loa Loa (eye worm) hypothetical protein 0.0581 0.2978 0.9832
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0151 0.0423 0.1226
Loa Loa (eye worm) hypothetical protein 0.0151 0.0423 0.1397
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0151 0.0423 0.0423
Schistosoma mansoni thyroid hormone receptor 0.1764 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0151 0.0423 0.1226
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0151 0.0423 0.1397
Brugia malayi nuclear hormone receptor 0.0151 0.0423 0.1226
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0151 0.0423 0.1397
Loa Loa (eye worm) hypothetical protein 0.0151 0.0423 0.1397
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0151 0.0423 0.0423
Loa Loa (eye worm) hypothetical protein 0.0151 0.0423 0.1397
Brugia malayi ecdysteroid receptor 0.0151 0.0423 0.1226
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0151 0.0423 0.0465

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0002 uM Inhibition of JAK2 by radiometric assay ChEMBL. 19857967
IC50 (binding) = 0.007 uM Inhibition of JAK3 by radiometric assay ChEMBL. 19857967
IC50 (binding) = 0.16 uM Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells ChEMBL. 19857967
IC50 (binding) = 3.2 uM Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human HT2 cells ChEMBL. 19857967

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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