Detailed information for compound 1773294

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.438 | Formula: C21H22N6O2
  • H donors: 1 H acceptors: 3 LogP: 2.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1cccn2c1nc(n2)Nc1cnn(c1)C1CCOCC1
  • InChi: 1S/C21H22N6O2/c1-28-18-6-4-15(5-7-18)19-3-2-10-26-20(19)24-21(25-26)23-16-13-22-27(14-16)17-8-11-29-12-9-17/h2-7,10,13-14,17H,8-9,11-12H2,1H3,(H,23,25)
  • InChiKey: MNHPVHGSTQRKND-UHFFFAOYSA-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 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
Brugia malayi Nuclear hormone receptor-like 1 0.0167 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0088 0.5053 0.5053
Loa Loa (eye worm) hypothetical protein 0.0008 0.0045 0.0045
Schistosoma mansoni zinc finger protein 0.0079 0.446 0.446
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0167 1 1
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0008 0.0045 0.0045
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.2199 0.2199
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0292 0.0292
Echinococcus granulosus ecdysone induced protein 78C 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0167 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.2199 0.2199
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0079 0.446 0.446
Brugia malayi Steroid receptor seven-up type 2 0.0167 1 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0008 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Echinococcus granulosus FTZ F1 alpha 0.0167 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0045 0.0045
Echinococcus granulosus nuclear receptor nhr 48 0.0079 0.446 0.446
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0079 0.446 0.446
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0167 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0167 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0167 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.0045 0.0045
Brugia malayi hypothetical protein 0.0079 0.446 0.446
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Schistosoma mansoni nuclear receptor 0.0079 0.446 0.446
Schistosoma mansoni nuclear hormone receptor 0.0079 0.446 0.446
Brugia malayi Cyclic-nucleotide gated cation channel 0.0008 0.0045 0.0045
Echinococcus multilocularis FTZ F1 alpha 0.0167 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0167 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0167 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0167 1 1
Brugia malayi conserved hypotetical protein 0.0079 0.446 0.446
Brugia malayi nuclear receptor NHR-67 0.0079 0.446 0.446
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0167 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0167 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0167 1 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0008 0.0045 0.0045
Schistosoma mansoni thyroid hormone receptor 0.0167 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0167 1 1
Brugia malayi tailless protein 0.0079 0.446 0.446
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0008 0.0045 0.0045
Echinococcus multilocularis hyperpolarization activated cyclic 0.0008 0.0045 0.0045
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0167 1 1
Schistosoma mansoni thyroid hormone receptor 0.0167 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0292 0.0292
Brugia malayi hypothetical protein 0.0088 0.5053 0.5053
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Brugia malayi hypothetical protein 0.0088 0.5053 0.5053
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0088 0.5053 0.5053
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Loa Loa (eye worm) nuclear receptor NHR-67 0.0079 0.446 0.446
Echinococcus granulosus Nuclear hormone receptor HR96 0.0079 0.446 0.446
Schistosoma mansoni coup transcription factor 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.5053 0.5053
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0008 0.0045 0.0045
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0045 0.0045
Echinococcus multilocularis hyperpolarization activated cyclic 0.0008 0.0045 0.0045
Schistosoma mansoni RAR-like nuclear receptor 0.0167 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0167 1 1
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0292 0.0292
Brugia malayi nuclear hormone receptor family member odr-7 0.0079 0.446 0.446
Echinococcus granulosus hyperpolarization activated cyclic 0.0008 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0088 0.5053 0.5053
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0167 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0079 0.446 0.446
Onchocerca volvulus Protein ultraspiracle homolog 0.0167 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0045 0.0045
Echinococcus granulosus thyroid hormone receptor alpha 0.0079 0.446 0.446
Brugia malayi nuclear hormone receptor 0.0167 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0167 1 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0008 0 0.5
Brugia malayi Nuclear hormone receptor E75 0.0079 0.446 0.446
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0167 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0079 0.446 0.446
Schistosoma mansoni nuclear receptor 0.0079 0.446 0.446
Schistosoma mansoni retinoic acid receptor RXR 0.0167 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0167 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0167 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.2023 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1845 0.1845
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0167 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0167 1 1
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0008 0.0045 0.0045
Schistosoma mansoni nuclear hormone receptor 0.0167 1 1
Onchocerca volvulus 0.0079 0.446 0.446
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0008 0.0045 0.0045
Brugia malayi nuclear receptor NHR-88 0.0167 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0167 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0088 0.5053 0.5053
Schistosoma mansoni nuclear hormone receptor 0.0079 0.446 0.446
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0079 0.446 0.446
Brugia malayi photoreceptor-specific nuclear receptor 0.0167 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0088 0.5053 0.5053
Echinococcus multilocularis thyroid hormone receptor alpha 0.0167 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0167 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0167 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0079 0.446 0.446
Brugia malayi Nuclear hormone receptor-like 1 0.0088 0.5053 0.5053
Loa Loa (eye worm) hypothetical protein 0.0088 0.5053 0.5053
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0079 0.446 0.446
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Onchocerca volvulus Bile acid receptor homolog 0.0167 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0167 1 1
Brugia malayi nuclear receptor RXR 0.0079 0.446 0.446
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0292 0.0292
Brugia malayi nuclear hormone receptor 0.0079 0.446 0.446
Brugia malayi nuclear receptor RXR 0.0088 0.5053 0.5053
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0045 0.0045
Brugia malayi orphan nuclear receptor NR2E1 0.0079 0.446 0.446
Brugia malayi steroid hormone receptor 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0008 0.0045 0.0045
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.2023 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0167 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0088 0.5053 0.5053
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.2199 0.2199
Brugia malayi nuclear hormone receptor family member nhr-6 0.0079 0.446 0.446
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0292 0.0292
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0167 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0079 0.446 0.446
Brugia malayi hypothetical protein 0.0079 0.446 0.446
Onchocerca volvulus 0.0167 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0167 1 1
Onchocerca volvulus 0.0079 0.446 0.446
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0079 0.446 0.446
Loa Loa (eye worm) nuclear hormone receptor 0.0079 0.446 0.446
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0167 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.2446 0.2446
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.2446 0.2446
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0167 1 1
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0008 0.0045 0.0045
Loa Loa (eye worm) DR-78 0.0079 0.446 0.446
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0167 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.2199 0.2199
Brugia malayi nuclear receptor NHR-88 0.0079 0.446 0.446
Loa Loa (eye worm) hypothetical protein 0.0088 0.5053 0.5053
Echinococcus granulosus Nuclear hormone receptor HR96 0.0079 0.446 0.446
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0008 0.0045 0.0045
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0079 0.446 0.446
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0167 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0088 0.5053 0.5053
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Brugia malayi Nuclear hormone receptor E75 0.0079 0.446 0.446
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Loa Loa (eye worm) hypothetical protein 0.0079 0.446 0.446
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0079 0.446 0.446
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0292 0.0292
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0079 0.446 0.446
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0079 0.446 0.446
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.5053 0.5053
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0167 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0079 0.446 0.446
Schistosoma mansoni nuclear receptor nhr-48 0.0079 0.446 0.446
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0012 0.0292 0.0292
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0167 1 1
Brugia malayi ecdysone receptor 0.0079 0.446 0.446

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0869 uM Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level ChEMBL. 23870430
Ki (binding) = 0.0007 uM Inhibition of JAK2 (unknown origin) ChEMBL. 23870430

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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