Detailed information for compound 1492008

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.441 | Formula: C21H24N4O2
  • H donors: 4 H acceptors: 4 LogP: 2.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCc1ccc2c(c1)c(N[C@@H]1CNCC1)nc(n2)c1ccccc1O
  • InChi: 1S/C21H24N4O2/c26-11-3-4-14-7-8-18-17(12-14)21(23-15-9-10-22-13-15)25-20(24-18)16-5-1-2-6-19(16)27/h1-2,5-8,12,15,22,26-27H,3-4,9-11,13H2,(H,23,24,25)/t15-/m0/s1
  • InChiKey: MSRXZEPPHBVIHQ-HNNXBMFYSA-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 checkpoint kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus calcium:calmodulin dependent protein kinase I Get druggable targets OG5_128695 All targets in OG5_128695
Candida albicans protein kinase Get druggable targets OG5_128695 All targets in OG5_128695
Echinococcus multilocularis serine:threonine protein kinase Chk2 Get druggable targets OG5_128695 All targets in OG5_128695
Candida albicans protein kinase Get druggable targets OG5_128695 All targets in OG5_128695
Echinococcus granulosus serine:threonine protein kinase Chk2 Get druggable targets OG5_128695 All targets in OG5_128695
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I Get druggable targets OG5_128695 All targets in OG5_128695
Schistosoma japonicum ko:K06641 serine/threonine-protein kinase Chk2, putative Get druggable targets OG5_128695 All targets in OG5_128695
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128695 All targets in OG5_128695
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128695 All targets in OG5_128695
Candida albicans kinase involved in DNA repair Get druggable targets OG5_128695 All targets in OG5_128695
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128695 All targets in OG5_128695
Candida albicans kinase involved in DNA repair Get druggable targets OG5_128695 All targets in OG5_128695

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 hypothetical protein 0.0006 0.0072 0.0072
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0674 0.0674
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0674 0.0674
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0091 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0674 0.0674
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0674 0.0873
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0674 0.0841
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0674 0.0674
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0674 0.0841
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0674 0.0674
Onchocerca volvulus 0.0011 0.0674 0.0873
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0674 0.0674
Brugia malayi nuclear receptor RXR 0.0006 0.0072 0.0072
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0674 0.0674
Loa Loa (eye worm) hypothetical protein 0.0089 0.9709 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0674 0.0694
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0072 0.0072
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0674 0.0841
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0046 0.4713 0.4713
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0674 0.0694
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0046 0.4715 0.4715
Brugia malayi hypothetical protein 0.0072 0.7723 0.7723
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0072 0.0072
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0674 0.0674
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0674 0.0841
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0091 1 1
Onchocerca volvulus 0.0072 0.7723 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0674 0.0674
Echinococcus granulosus jun protein 0.0091 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0674 0.0674
Loa Loa (eye worm) hypothetical protein 0.0011 0.0674 0.0694
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0674 0.0674
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0674 0.0841
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0674 0.0841
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0674 0.0674
Loa Loa (eye worm) hypothetical protein 0.0006 0.0072 0.0074
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0674 0.0674
Loa Loa (eye worm) hypothetical protein 0.0006 0.0072 0.0074
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0674 0.0674
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0674 0.0674
Schistosoma mansoni jun-related protein 0.0074 0.8014 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0674 0.0674
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0072 0.009
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0674 0.0841
Loa Loa (eye worm) hypothetical protein 0.0011 0.0674 0.0694
Brugia malayi hypothetical protein 0.0006 0.0072 0.0072
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0674 0.0694
Schistosoma mansoni serine/threonine protein kinase 0.0046 0.4715 0.5883
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0674 0.0873
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0674 0.0674
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0674 0.0694
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0072 0.0072
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0674 0.0841
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0674 0.0674
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0674 0.0674
Brugia malayi ecdysteroid receptor 0.0011 0.0674 0.0674
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0674 0.0674
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0674 0.0674
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0674 0.0694
Loa Loa (eye worm) hypothetical protein 0.0011 0.0674 0.0694
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0674 0.0674
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0674 0.0694
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0674 0.0674
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0674 0.0674
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0674 0.0873
Echinococcus multilocularis jun protein 0.0091 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0674 0.0674
Loa Loa (eye worm) hypothetical protein 0.0011 0.0674 0.0694
Loa Loa (eye worm) hypothetical protein 0.0011 0.0674 0.0694
Entamoeba histolytica protein kinase, putative 0.0046 0.4715 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0674 0.0694
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0674 0.0694
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0674 0.0674
Brugia malayi nuclear hormone receptor 0.0011 0.0674 0.0674
Brugia malayi steroid hormone receptor 0.0011 0.0674 0.0674
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0072 0.0074
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0674 0.0694
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0674 0.0674
Entamoeba histolytica protein kinase, putative 0.0046 0.4715 0.5
Brugia malayi nuclear receptor NHR-88 0.0011 0.0674 0.0674
Schistosoma mansoni hypothetical protein 0.0074 0.8014 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0674 0.0841
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0674 0.0674
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0674 0.0674
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0674 0.0841
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0046 0.4713 0.4713
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0072 0.009
Loa Loa (eye worm) hypothetical protein 0.0006 0.0072 0.0074
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0674 0.0674
Loa Loa (eye worm) hypothetical protein 0.0006 0.0072 0.0074
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0046 0.4715 0.4715
Loa Loa (eye worm) hypothetical protein 0.0006 0.0072 0.0074
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0674 0.0674
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0674 0.0841
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0674 0.0674
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0072 0.0072
Schistosoma mansoni coup transcription factor 0.0011 0.0674 0.0841
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0674 0.0674
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0674 0.0841
Loa Loa (eye worm) hypothetical protein 0.0011 0.0674 0.0694
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0674 0.0694
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0674 0.0674

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 uM Inhibition of CHK2 by DELFIA assay ChEMBL. 21186793
IC50 (binding) = 26 uM Inhibition of CHK1 by DELFIA assay ChEMBL. 21186793
Inhibition (binding) = 28 % Inhibition of human ERG at 10 uM ChEMBL. 21186793

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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