Detailed information for compound 515157

Basic information

Technical information
  • TDR Targets ID: 515157
  • Name: [8-[[2-[bis(2-methoxyethyl)amino]-7-methoxy-4 -oxochromen-3-yl]methyl]-2-oxochromen-7-yl] a cetate
  • MW: 523.531 | Formula: C28H29NO9
  • H donors: 0 H acceptors: 3 LogP: 3.22 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCN(c1oc2cc(OC)ccc2c(=O)c1Cc1c(ccc2c1oc(=O)cc2)OC(=O)C)CCOC
  • InChi: 1S/C28H29NO9/c1-17(30)36-23-9-5-18-6-10-25(31)38-27(18)21(23)16-22-26(32)20-8-7-19(35-4)15-24(20)37-28(22)29(11-13-33-2)12-14-34-3/h5-10,15H,11-14,16H2,1-4H3
  • InChiKey: JVGASTJHAMWDLL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [8-[[2-[bis(2-methoxyethyl)amino]-7-methoxy-4-oxo-chromen-3-yl]methyl]-2-oxo-chromen-7-yl] acetate
  • acetic acid [8-[[2-[bis(2-methoxyethyl)amino]-7-methoxy-4-oxo-1-benzopyran-3-yl]methyl]-2-oxo-1-benzopyran-7-yl] ester
  • [8-[[2-[bis(2-methoxyethyl)amino]-7-methoxy-4-oxo-chromen-3-yl]methyl]-2-oxo-chromen-7-yl] ethanoate
  • acetic acid [8-[[2-[bis(2-methoxyethyl)amino]-4-keto-7-methoxy-chromen-3-yl]methyl]-2-keto-chromen-7-yl] ester
  • [8-[[2-(bis(2-methoxyethyl)amino)-7-methoxy-4-oxochromen-3-yl]methyl]-2-oxochromen-7-yl] acetate
  • [8-[[2-(bis(2-methoxyethyl)amino)-7-methoxy-4-oxo-chromen-3-yl]methyl]-2-oxo-chromen-7-yl] acetate
  • acetic acid [8-[[2-(bis(2-methoxyethyl)amino)-7-methoxy-4-oxo-3-chromenyl]methyl]-2-oxo-7-chromenyl] ester
  • acetic acid [8-[[2-(bis(2-methoxyethyl)amino)-4-keto-7-methoxy-chromen-3-yl]methyl]-2-keto-chromen-7-yl] ester
  • [8-[[2-(bis(2-methoxyethyl)amino)-7-methoxy-4-oxo-chromen-3-yl]methyl]-2-oxo-chromen-7-yl] ethanoate

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 unspecified product 0.0028 0.0115 0.0115
Mycobacterium ulcerans hypothetical protein 0.0163 0.4861 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0053 0.1003 0.1003
Trypanosoma brucei RNA helicase, putative 0.0225 0.7063 0.7063
Giardia lamblia DNA polymerase alpha subunit A 0.0047 0.0806 0.5
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0043 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0101 0.2689 1
Schistosoma mansoni DNA polymerase gamma 0.0101 0.2689 0.2655
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0028 0.0115 0.0115
Trichomonas vaginalis DNA polymerase II, putative 0.0024 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0309 1 1
Echinococcus multilocularis hypothetical protein 0.0101 0.2689 1
Trypanosoma brucei ingi protein (ORF1) 0.0028 0.0115 0.0115
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0043 0.0669 0.0669
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0043 0.0669 0.0669
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0309 1 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0043 0.0669 0.0669
Mycobacterium tuberculosis Conserved hypothetical protein 0.0163 0.4861 0.5
Schistosoma mansoni hypothetical protein 0.0225 0.7063 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0146 0.4281 0.4281
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0309 1 1
Plasmodium vivax DNA polymerase alpha, putative 0.0045 0.0736 0.5
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0024 0 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0028 0.0115 0.0115
Echinococcus granulosus DNA polymerase subunit gamma 0.0101 0.2689 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0146 0.4281 0.4281
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0146 0.4281 0.4281
Brugia malayi DNA polymerase I family protein 0.0101 0.2689 1
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0115 0.0115
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0077 0.1843 0.5
Toxoplasma gondii hypothetical protein 0.005 0.0893 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antiviral activity against Human poliovirus 1 Sabin ChEMBL. 18054491
Activity (functional) 0 Antiviral activity against vesicular stomatitis virus ChEMBL. 18054491
Activity (functional) 0 Antiviral activity against vaccinia virus ChEMBL. 18054491
Activity (functional) 0 Antiviral activity against Reovirus ChEMBL. 18054491
Activity (functional) 0 Antiviral activity against HIV1 ChEMBL. 18054491
CC50 (ADMET) > 100 uM Cytotoxicity against human MT4 cells after 96 hrs by MTT method ChEMBL. 18054491
CC50 (ADMET) > 100 uM Cytotoxicity against human MT4 cells after 96 hrs by MTT method ChEMBL. 18054491
EC50 (functional) = 7 uM Antiviral activity against RSV A2 in VERO76 cells assessed as reduction of plaque number by MTT method ChEMBL. 18054491
EC50 (functional) > 100 uM Antiviral activity against BVDV NADL in MDBK cells assessed as protection from virus-induced cytopathogenicity by MTT method ChEMBL. 18054491
EC50 (functional) > 100 uM Antiviral activity against YFV in BHK cells assessed as protection from virus-induced cytopathogenicity by MTT method ChEMBL. 18054491

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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