Detailed information for compound 1727211

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.48 | Formula: C26H25NO6
  • H donors: 2 H acceptors: 4 LogP: 4.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)Nc1ccc(cc1)C(=O)O
  • InChi: 1S/C26H25NO6/c1-13-17-10-19-20(26(3,4)5)12-32-22(19)14(2)23(17)33-25(31)18(13)11-21(28)27-16-8-6-15(7-9-16)24(29)30/h6-10,12H,11H2,1-5H3,(H,27,28)(H,29,30)
  • InChiKey: LLCHONWGFYAWLL-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
Echinococcus granulosus cyclin dependent kinase 1 0.0179 0.1742 0.1742
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0363 0.6665 0.5962
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0363 0.6665 0.5962
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0363 0.6665 0.6086
Echinococcus multilocularis dual specificity 0.0363 0.6665 0.6665
Entamoeba histolytica cell division protein kinase 2, putative 0.0195 0.2163 0.0853
Giardia lamblia Kinase, CMGC DYRK 0.0219 0.2814 0.1297
Entamoeba histolytica hypothetical protein 0.0363 0.6665 1
Echinococcus granulosus hypothetical protein 0.0477 0.9737 0.9737
Entamoeba histolytica protein kinase domain containing protein 0.0363 0.6665 1
Entamoeba histolytica protein kinase, putative 0.0363 0.6665 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0219 0.2814 0.1297
Entamoeba histolytica protein kinase domain containing protein 0.0219 0.2814 0.2176
Loa Loa (eye worm) hypothetical protein 0.0477 0.9737 0.9692
Echinococcus multilocularis 0.0477 0.9737 0.9737
Entamoeba histolytica protein kinase, putative 0.0219 0.2814 0.2176
Trichomonas vaginalis CMGC family protein kinase 0.0219 0.2814 0.1297
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0219 0.2814 0.1297
Echinococcus multilocularis dual specificity 0.0219 0.2814 0.2814
Echinococcus multilocularis dual specificity 0.0219 0.2814 0.2814
Echinococcus multilocularis cyclin dependent kinase 1 0.0179 0.1742 0.1742
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0179 0.1742 0.0308
Trichomonas vaginalis CMGC family protein kinase 0.0219 0.2814 0.1297
Echinococcus multilocularis cyclin dependent kinase 5 0.0179 0.1742 0.1742
Echinococcus granulosus dual specificity 0.0219 0.2814 0.2814
Entamoeba histolytica protein kinase, putative 0.0363 0.6665 1
Echinococcus granulosus cyclin dependent kinase 5 0.0179 0.1742 0.1742
Schistosoma mansoni serine/threonine protein kinase 0.0363 0.6665 0.5962
Echinococcus multilocularis dual specificity 0.0219 0.2814 0.2814
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0179 0.1742 0.0308
Echinococcus granulosus dual specificity 0.0219 0.2814 0.2814
Trichomonas vaginalis CMGC family protein kinase 0.0219 0.2814 0.1297
Trichomonas vaginalis CMGC family protein kinase 0.0219 0.2814 0.1297
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0363 0.6665 0.5962
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0179 0.1742 0.1742
Loa Loa (eye worm) hypothetical protein 0.0353 0.6403 0.5778
Trichomonas vaginalis CMGC family protein kinase 0.0219 0.2814 0.1297
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0219 0.2814 0.1297
Schistosoma mansoni serine/threonine protein kinase 0.0219 0.2814 0.1297
Echinococcus multilocularis cyclin dependent kinase 0.0179 0.1742 0.1742
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0219 0.2814 0.1297
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0363 0.6665 0.5962
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0219 0.2814 0.1297
Echinococcus granulosus cyclin dependent kinase 0.0179 0.1742 0.1742
Echinococcus granulosus dual specificity 0.0219 0.2814 0.2814
Loa Loa (eye worm) hypothetical protein 0.0353 0.6403 0.5778
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0179 0.1742 0.0308
Trichomonas vaginalis CMGC family protein kinase 0.0219 0.2814 0.1297
Echinococcus granulosus dual specificity 0.0363 0.6665 0.6665
Brugia malayi Protein kinase domain containing protein 0.0363 0.6665 0.5962
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0219 0.2814 0.1565
Echinococcus multilocularis cyclin dependent kinase 1 0.0179 0.1742 0.1742

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.06 mM Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay ChEMBL. 23414143

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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