Detailed information for compound 421122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.535 | Formula: C27H31NO11
  • H donors: 6 H acceptors: 8 LogP: -1.68 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 3
  • SMILES: OCC(=O)[C@@]1(O)C[C@@H](O[C@@H]2C[C@@H](N)[C@H]([C@H](O2)C)O)C2=C(O)C3C(C(=C2C1)O)C(=O)c1c(C3=O)c(OC)ccc1
  • InChi: 1S/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,20-22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,20?,21?,22+,27-/m0/s1
  • InChiKey: QWYCEUQRGAYBKC-VJXRMRTASA-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 epidermal growth factor receptor 0.0248 0.518 0.5133
Echinococcus multilocularis epidermal growth factor receptor 0.0459 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0459 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0318 0.6781 0.6781
Schistosoma mansoni tyrosine kinase 0.0243 0.5081 0.5081
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0248 0.518 0.5133
Schistosoma mansoni tyrosine kinase 0.0243 0.5081 0.5081
Echinococcus multilocularis expressed protein 0.0194 0.3966 0.3906
Plasmodium vivax kinesin-5 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.0135 0.2605 0.2605
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0026 0.0129 0.0032
Brugia malayi Immunoglobulin I-set domain containing protein 0.0318 0.6781 0.6781
Echinococcus multilocularis epidermal growth factor receptor 0.0248 0.518 0.5133
Schistosoma mansoni tyrosine kinase 0.0148 0.2912 0.2912
Schistosoma mansoni nephrin 0.0024 0.0097 0.0097
Echinococcus multilocularis kinesin family 1 0.0155 0.3062 0.2994
Echinococcus multilocularis roundabout 2 0.0031 0.0241 0.0145
Loa Loa (eye worm) TK/EGFR protein kinase 0.0459 1 1
Plasmodium falciparum kinesin-5 0.002 0 0.5
Giardia lamblia Kinesin-5 0.002 0 0.5
Schistosoma mansoni tyrosine kinase 0.0459 1 1
Echinococcus multilocularis insulin receptor 0.0148 0.2912 0.2842
Schistosoma mansoni cell adhesion molecule 0.0026 0.0129 0.0129
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0148 0.2912 0.2842
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0148 0.2912 0.2842
Entamoeba histolytica kinesin, putative 0.002 0 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0148 0.2912 0.2912
Brugia malayi Protein kinase domain containing protein 0.0148 0.2912 0.2912
Toxoplasma gondii kinesin motor domain-containing protein 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0241 0.0241
Echinococcus multilocularis 0.0142 0.2767 0.2696
Schistosoma mansoni tyrosine kinase 0.0248 0.518 0.518
Echinococcus granulosus kinesin family 1 0.0155 0.3062 0.2994
Echinococcus granulosus expressed protein 0.0194 0.3966 0.3906
Loa Loa (eye worm) hypothetical protein 0.0031 0.0241 0.0241
Echinococcus granulosus insulin receptor 0.0148 0.2912 0.2842
Onchocerca volvulus Tyrosine kinase homolog 0.0297 0.6308 1
Schistosoma mansoni tyrosine kinase 0.0243 0.5081 0.5081
Schistosoma mansoni tyrosine kinase 0.0148 0.2912 0.2912
Echinococcus granulosus roundabout 2 0.0031 0.0241 0.0145
Schistosoma mansoni tyrosine kinase 0.0248 0.518 0.518
Loa Loa (eye worm) hypothetical protein 0.0026 0.0129 0.0129

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 Growth inhibition of human KB cells by MTT assay ChEMBL. 17049252
IC50 (functional) 0 Growth inhibition of human NCI-H460 cells by MTT assay ChEMBL. 17049252
IC50 (functional) 0 Growth inhibition of human HCT116 cells by MTT assay ChEMBL. 17049252
IC50 (functional) 0 Growth inhibition of human CCRF-HSB-2 cells by MTT assay ChEMBL. 17049252
IC50 (functional) = 0.013 uM Cytotoxicity against HL60 cells after 72 hrs by dye exclusion assay ChEMBL. 17069934
IC50 (functional) = 0.05 uM Growth inhibition of human A431 cells by MTT assay ChEMBL. 17049252
IC50 (functional) = 0.14 uM Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT colorimetric method ChEMBL. 17622129
IC50 (functional) = 0.36 uM Cytotoxicity against human A549 cells after 72 hrs by MTT colorimetric method ChEMBL. 17622129
IC50 (functional) = 0.5 uM Cytotoxicity against human HepG2 cells after 72 hrs by MTT colorimetric method ChEMBL. 17622129
IC50 (functional) = 0.62 uM Cytotoxicity against human Hep3B cells after 72 hrs by MTT colorimetric method ChEMBL. 17622129
IC50 (functional) = 0.74 uM Cytotoxicity against human MCF7 cells after 72 hrs by MTT colorimetric method ChEMBL. 17622129
IC50 (functional) = 2 uM Cytotoxicity against adriamycin-resistant HL60/ADR cells expressing MRP1 after 72 hrs by dye exclusion assay ChEMBL. 17069934

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

3 literature references were collected for this gene.

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