Detailed information for compound 516913

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.482 | Formula: C25H25N3O7
  • H donors: 3 H acceptors: 4 LogP: 3.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCCOc1cc2[nH]c3cc(ccc3c(=O)[nH]c2cc1OC)c1ccc(c(c1)OC)[N+](=O)[O-]
  • InChi: 1S/C25H25N3O7/c1-33-22-12-16(6-8-21(22)28(31)32)15-5-7-17-18(11-15)26-19-14-24(35-10-4-3-9-29)23(34-2)13-20(19)27-25(17)30/h5-8,11-14,26,29H,3-4,9-10H2,1-2H3,(H,27,30)
  • InChiKey: HMVUIVBJUIHLPF-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 checkpoint kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
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 multilocularis leukotriene A 4 hydrolase 0.0269 1 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0269 1 1
Brugia malayi hypothetical protein 0.0241 0.5832 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0269 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2 uM Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation ChEMBL. 18358720
EC50 (binding) = 2 uM Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation ChEMBL. 18358720
EC50 (functional) > 10 uM Cell cycle arrest in human H1299 cells assessed as accumulation at G2/M phase by FACS ChEMBL. 18358720
EC50 (functional) > 59 uM Antiproliferative activity against human HeLa cells after 48 hrs by MTS assay ChEMBL. 18358720
EC50 (functional) > 59 uM Antiproliferative activity against human HeLa cells after 48 hrs by MTS assay ChEMBL. 18358720
IC50 (binding) = 0.7 nM Inhibition of recombinant Chk1 (unknown origin) ChEMBL. 18358720
IC50 (binding) = 0.7 nM Inhibition of recombinant Chk1 (unknown origin) ChEMBL. 18358720

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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