Detailed information for compound 1577618

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.464 | Formula: C23H27NO5
  • H donors: 1 H acceptors: 2 LogP: 4.45 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCCOc1cc2oc(cc(=O)c2c(c1OC)O)c1ccccc1)CC
  • InChi: 1S/C23H27NO5/c1-4-24(5-2)12-9-13-28-20-15-19-21(22(26)23(20)27-3)17(25)14-18(29-19)16-10-7-6-8-11-16/h6-8,10-11,14-15,26H,4-5,9,12-13H2,1-3H3
  • InChiKey: MHFFMADEEGAIBW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma brucei cdc2-related kinase 1 0.0194 0.1907 0.8813
Echinococcus multilocularis 0.0133 0.0611 0.0622
Entamoeba histolytica hypothetical protein 0.0202 0.2068 0.908
Plasmodium falciparum protein kinase 5 0.0194 0.1907 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0202 0.2068 1
Echinococcus granulosus cyclin dependent kinase 0.0194 0.1907 0.1939
Echinococcus multilocularis cyclin dependent kinase 1 0.0194 0.1907 0.1939
Schistosoma mansoni serine/threonine protein kinase 0.0138 0.0713 0.0725
Echinococcus granulosus cyclin dependent kinase 5 0.0194 0.1907 0.1939
Brugia malayi Cyclin, N-terminal domain containing protein 0.0548 0.9404 1
Loa Loa (eye worm) hypothetical protein 0.0569 0.9834 0.9834
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0194 0.1907 0.1907
Trypanosoma cruzi cdc2-related kinase 1 0.0194 0.1907 0.8813
Trypanosoma brucei cdc2-related kinase 3 0.0194 0.1907 0.8813
Echinococcus granulosus dual specificity protein kinase clk2 0.0138 0.0713 0.0725
Trypanosoma cruzi cdc2-related kinase 3 0.0194 0.1907 0.8813
Giardia lamblia Kinase, CMGC CDK 0.0194 0.1907 1
Echinococcus granulosus dual specificity 0.0202 0.2068 0.2102
Plasmodium vivax protein kinase Crk2 0.0194 0.1907 1
Schistosoma mansoni serine/threonine protein kinase 0.0194 0.1907 0.1939
Brugia malayi hypothetical protein 0.0272 0.3554 0.3779
Brugia malayi Protein kinase domain containing protein 0.0194 0.1907 0.2028
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0194 0.1907 0.8813
Entamoeba histolytica protein kinase domain containing protein 0.0202 0.2068 0.908
Echinococcus granulosus cyclin dependent kinase 1 0.0194 0.1907 0.1939
Schistosoma mansoni serine/threonine protein kinase 0.0138 0.0713 0.0725
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0202 0.2068 0.2068
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0202 0.2068 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0202 0.2068 1
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0569 0.9834 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.1966 0.1966
Entamoeba histolytica protein kinase, putative 0.0202 0.2068 0.908
Loa Loa (eye worm) hypothetical protein 0.019 0.1805 0.1805
Echinococcus multilocularis cyclin dependent kinase 9 0.0122 0.037 0.0377
Loa Loa (eye worm) hypothetical protein 0.0272 0.3554 0.3554
Brugia malayi cell division control protein 2 homolog 0.0194 0.1907 0.2028
Trichomonas vaginalis CMGC family protein kinase 0.0194 0.1907 1
Brugia malayi Protein kinase domain containing protein 0.0202 0.2068 0.2199
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0202 0.2068 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.1966 0.1966
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0138 0.0713 0.0713
Entamoeba histolytica cell division protein kinase 2, putative 0.0212 0.2277 1
Trypanosoma cruzi cdc2-related kinase 1 0.0194 0.1907 0.8813
Trichomonas vaginalis CMGC family protein kinase 0.0194 0.1907 1
Echinococcus multilocularis dual specificity 0.0202 0.2068 0.2102
Giardia lamblia Kinase, CMGC CDK 0.0194 0.1907 1
Echinococcus granulosus hypothetical protein 0.0133 0.0611 0.0622
Loa Loa (eye worm) hypothetical protein 0.0133 0.0611 0.0611
Loa Loa (eye worm) hypothetical protein 0.0272 0.3554 0.3554
Echinococcus multilocularis cyclin dependent kinase 1 0.0194 0.1907 0.1939
Trypanosoma cruzi cdc2-related kinase 3 0.0194 0.1907 0.8813
Brugia malayi Protein kinase domain containing protein 0.0138 0.0713 0.0758
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0194 0.1907 0.8813
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0194 0.1907 0.1907
Trichomonas vaginalis CMGC family protein kinase 0.0194 0.1907 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0548 0.9404 0.9404
Echinococcus multilocularis dual specificity protein kinase clk2 0.0138 0.0713 0.0725
Entamoeba histolytica cell division protein kinase 2, putative 0.0194 0.1907 0.8373
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0569 0.9834 1
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.2068 0.2102
Echinococcus multilocularis cyclin dependent kinase 0.0194 0.1907 0.1939
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0194 0.1907 0.1907
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0569 0.9834 1
Echinococcus granulosus cyclin dependent kinase 9 0.0122 0.037 0.0377
Echinococcus multilocularis cyclin dependent kinase 5 0.0194 0.1907 0.1939
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0194 0.1907 0.1939
Schistosoma mansoni serine/threonine protein kinase 0.0194 0.1907 0.1939
Entamoeba histolytica protein kinase, putative 0.0202 0.2068 0.908
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0194 0.1907 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 18 uM Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 22196122
IC50 (functional) = 23.4 uM Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay ChEMBL. 22196122

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22196122

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

No literature references available for this target.

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