Detailed information for compound 434411

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.336 | Formula: C20H16O9
  • H donors: 2 H acceptors: 6 LogP: -0.27 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C[C@@H]2[C@H](O1)C1=C([C@]3(O2)O[C@H](C)CC(=O)[C@H]3O)C(=O)c2c(C1=O)cccc2O
  • InChi: 1S/C20H16O9/c1-7-5-10(22)19(26)20(28-7)15-14(18-11(29-20)6-12(23)27-18)16(24)8-3-2-4-9(21)13(8)17(15)25/h2-4,7,11,18-19,21,26H,5-6H2,1H3/t7-,11-,18+,19-,20-/m1/s1
  • InChiKey: SKZDTPBXHXHCTG-OTWGEVNPSA-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 multilocularis adenosine kinase 0.1725 1 0.5
Leishmania major adenosine kinase, putative 0.1725 1 0.5
Schistosoma mansoni adenosine kinase 0.1725 1 1
Trypanosoma brucei adenosine kinase, putative 0.1725 1 1
Trypanosoma cruzi adenosine kinase, putative 0.1725 1 0.5
Trypanosoma cruzi adenosine kinase, putative 0.1725 1 0.5
Schistosoma mansoni adenosine kinase 0.1725 1 1
Onchocerca volvulus 0.1528 0.8685 0.5
Trypanosoma brucei adenosine kinase, putative 0.1725 1 1
Echinococcus granulosus adenosine kinase 0.1725 1 0.5
Toxoplasma gondii kinase, pfkB family protein 0.1725 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1725 1 0.5
Trypanosoma brucei RNA helicase, putative 0.1574 0.8988 0.8988

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.087 uM Cytotoxicity against MEXF276L cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.087 uM Cytotoxicity against MEXF394NL cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.087 uM Cytotoxicity against MEXF462NL cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.087 uM Cytotoxicity against MEXF514L cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.087 uM Cytotoxicity against MEXF520L cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.087 uM Cytotoxicity against MEXF276L cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.095 uM Cytotoxicity against RXF393NL cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.095 uM Cytotoxicity against RXF468L cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.095 uM Cytotoxicity against RXF944L cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.095 uM Cytotoxicity against RXF393NL cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.132 uM Cytotoxicity against CCRF-CEM cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.132 uM Cytotoxicity against CCRF-CEM cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.137 uM Cytotoxicity against MEXF535 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.14 uM Cytotoxicity against BXF1218L cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.15 uM Cytotoxicity against MDA-MB-231 cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.15 uM Cytotoxicity against MDA-MB-468 cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.15 uM Cytotoxicity against MCF7 cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.15 uM Cytotoxicity against MAXF401 cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.15 uM Cytotoxicity against MDA-MB-231 cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.15 uM Cytotoxicity against MDA-MB-468 cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.15 uM Cytotoxicity against MCF7 cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.177 uM Cytotoxicity against PRXF22Rv1 cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.195 uM Cytotoxicity against MAXF583 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.207 uM Cytotoxicity against LXF1121L cells after 4 days by monolayer assay ChEMBL. 17877337
IC50 (functional) = 0.257 uM Cytotoxicity against CXF1103 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.257 uM Cytotoxicity against CXF158 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.257 uM Cytotoxicity against CXF264 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.29 uM Cytotoxicity against RXF944LX cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.295 uM Cytotoxicity against MEXF989 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.295 uM Cytotoxicity against MEXF989 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.375 uM Cytotoxicity against RXF393 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.375 uM Cytotoxicity against RXF393 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.42 uM Cytotoxicity against PAXF546 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.42 uM Cytotoxicity against PAXF546 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.455 uM Cytotoxicity against MAXF1162 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.614 uM Cytotoxicity against PAXF736 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (functional) = 0.614 uM Cytotoxicity against PAXF736 cells after 2 to 7 days by clonogenic assay ChEMBL. 17877337
IC50 (ADMET) = 1.186 uM Cytotoxicity against human umbical cord hematopoietic stem cells after 12 days by clonogenic assay ChEMBL. 17877337

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17877337

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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