Detailed information for compound 57962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.331 | Formula: C18H17NO6
  • H donors: 4 H acceptors: 5 LogP: 1.36 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)OC
  • InChi: 1S/C18H17NO6/c1-25-10-6-12-16(14(22)7-10)18(24)15-11(17(12)23)4-9(5-13(15)21)8-19-2-3-20/h4-7,19-22H,2-3,8H2,1H3
  • InChiKey: FFSMFALNVRBERZ-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 Excitatory amino acid transporter 0.0778 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.0778 1 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0778 1 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0149 0.1147 0.1147
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0345 0.3899 0.3899
Echinococcus granulosus neutral amino acid transporter 0.0778 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0149 0.1147 0.1147
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0778 1 0.5
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0778 1 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0345 0.3899 0.3899
Echinococcus multilocularis Excitatory amino acid transporter 0.0778 1 1
Echinococcus granulosus neutral amino acid transporter A 0.0778 1 1
Echinococcus multilocularis insulin receptor 0.0149 0.1147 0.1147
Echinococcus multilocularis excitatory amino acid transporter 2 0.0778 1 1
Echinococcus granulosus excitatory amino acid transporter 2 0.0778 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.0778 1 1
Echinococcus granulosus excitatory amino acid transporter 3 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.019 0.019
Echinococcus multilocularis Excitatory amino acid transporter 0.0778 1 1
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0778 1 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0778 1 0.5
Brugia malayi Protein kinase domain containing protein 0.0083 0.0207 0.0207
Schistosoma mansoni tyrosine kinase 0.0149 0.1147 0.1147
Echinococcus multilocularis neutral amino acid transporter A 0.0778 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0149 0.1147 0.1147
Echinococcus granulosus sodium:dicarboxylate symporter 0.0778 1 1
Schistosoma mansoni tyrosine kinase 0.0149 0.1147 0.1147
Echinococcus granulosus insulin receptor 0.0149 0.1147 0.1147
Chlamydia trachomatis glutamate symporter 0.0778 1 1
Treponema pallidum glutamate/aspartate transporter 0.0345 0.3899 0.5
Echinococcus multilocularis excitatory amino acid transporter 3 0.0778 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0778 1 1
Loa Loa (eye worm) excitatory amino acid transporter 0.0778 1 1
Brugia malayi Protein kinase domain containing protein 0.0149 0.1147 0.1147
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0778 1 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0345 0.3899 0.3899
Treponema pallidum glutamate transporter 0.0345 0.3899 0.5
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0345 0.3899 0.3899
Echinococcus granulosus neutral amino acid transporter A 0.0778 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.0778 1 1
Echinococcus granulosus excitatory amino acid transporter 2 0.0778 1 1

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.0000005 M Inhibitory activity against murine L1210 leukemic cell growth ChEMBL. 2738893
ID50 (functional) = 0.0000005 M Inhibitory activity against murine L1210 leukemic cell growth ChEMBL. 2738893
ID50 (functional) = 0.0000016 M Inhibitory activity against human acute promyelocytic leukemia cells(HL-60) cell growth on 72 hr of exposure of the compound. ChEMBL. 2738893
ID50 (functional) = 0.0000016 M Inhibitory activity against human acute promyelocytic leukemia cells(HL-60) cell growth on 72 hr of exposure of the compound. ChEMBL. 2738893
ID50 (functional) = 0.000012 M Inhibitory activity against [3H]-TdR incorporation into DNA in HL-60 cells during the initial 30-min period . ChEMBL. 2738893
Ratio (functional) = 7.5 Ratio for human acute promyelocytic leukemia cells(HL-60) cell growth inhibition and [3H]-TdR incorporation into DNA in HL-60 cells ChEMBL. 2738893

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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