Detailed information for compound 1738860

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.415 | Formula: C23H20N2O5
  • H donors: 1 H acceptors: 4 LogP: 1.67 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCCC(=O)Nc1ccc2c(c1)c(=O)n(c1c2C(=O)c2c1cccc2)C
  • InChi: 1S/C23H20N2O5/c1-25-21-15-6-3-4-7-16(15)22(28)20(21)14-11-10-13(12-17(14)23(25)29)24-18(26)8-5-9-19(27)30-2/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,24,26)
  • InChiKey: ZGDYAGUMVCOFJB-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
Toxoplasma gondii transporter, cation channel family protein 0.0441 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0441 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0441 0 0.5
Toxoplasma gondii hypothetical protein 0.0441 0 0.5
Leishmania major hypothetical protein, unknown function 0.0441 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0441 0.0001 0.0001
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0441 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0441 0.0001 0.0001
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0441 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0441 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0458 1 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0441 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0441 0.0001 0.0001
Toxoplasma gondii hypothetical protein 0.0441 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0441 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0441 0.0001 0.0001
Onchocerca volvulus 0.0441 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0441 0.0001 0.0001
Echinococcus multilocularis transient receptor potential cation channel 0.0458 1 1
Schistosoma mansoni transient receptor potential channel 0.0458 0.9999 1
Echinococcus granulosus transient receptor potential cation channel 0.0441 0.0001 0.0001
Echinococcus granulosus transient receptor potential cation channel 0.0458 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0441 0 0.5
Leishmania major hypothetical protein, conserved 0.0441 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0441 0 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0458 0.9999 0.9999
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0441 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0441 0.0001 0.0001
Echinococcus granulosus short transient receptor potential channel 6 0.0458 0.9999 0.9999
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0441 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0441 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0441 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0458 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 111 uM Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis ChEMBL. 23259865
Inhibition (binding) Inhibition of recombinant Top1 (unknown origin) using 3'-[32P]-end-labeled 117 bp oligonucleotide as substrate after 20 mins by SDS-PAGE analysis ChEMBL. 23259865
Ratio (binding) < 1 Activation of human RXRalpha activity expressed in COS1 cells assessed as induction ratio at 50 uM after 12 hrs by RXRE-luciferase reporter gene assay relative to untreated control ChEMBL. 23472886

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

2 literature references were collected for this gene.

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