Detailed information for compound 1823054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.466 | Formula: C25H25NO11
  • H donors: 5 H acceptors: 7 LogP: -1.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]([C@H]([C@@H]([C@@H](Cn1c2c3cc4OCOc4cc3C(=O)c2c2c(c1=O)cc(c(c2)OC)OC)O)O)O)O
  • InChi: 1S/C25H25NO11/c1-34-16-3-10-13(6-17(16)35-2)25(33)26(7-14(28)23(31)24(32)15(29)8-27)21-11-4-18-19(37-9-36-18)5-12(11)22(30)20(10)21/h3-6,14-15,23-24,27-29,31-32H,7-9H2,1-2H3/t14-,15-,23-,24-/m1/s1
  • InChiKey: VGKRXHYNCAKGTQ-UPMOLNEASA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0086 0.0085 0.0128
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1528 0.6263 1
Entamoeba histolytica protein kinase, putative 0.0071 0.0022 0.2065
Onchocerca volvulus 0.009 0.0102 0.5
Entamoeba histolytica hypothetical protein 0.0071 0.0022 0.2065
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0098 0.0137 0.0137
Trichomonas vaginalis CMGC family protein kinase 0.1528 0.6263 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0098 0.0137 0.0137
Echinococcus multilocularis c src tyrosine kinase 0.0098 0.0137 0.0137
Loa Loa (eye worm) SRC-1 0.0098 0.0137 0.0212
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1528 0.6263 1
Schistosoma mansoni serine/threonine-protein kinase 0.0071 0.0022 0.0022
Echinococcus granulosus tyrosine protein kinase Src42A 0.0098 0.0137 0.0137
Entamoeba histolytica PH domain containing protein kinase, putative 0.0071 0.0022 0.2065
Schistosoma mansoni tyrosine kinase 0.2357 0.9818 1
Echinococcus granulosus growth factor receptor bound protein 2 0.0086 0.0085 0.0085
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0098 0.0137 0.0137
Loa Loa (eye worm) AGC/AKT protein kinase 0.0071 0.0022 0.0028
Echinococcus granulosus mitogen activated protein kinase 0.1528 0.6263 0.6263
Schistosoma mansoni tyrosine kinase 0.0098 0.0137 0.014
Entamoeba histolytica hypothetical protein 0.0071 0.0022 0.2065
Schistosoma mansoni tyrosine kinase 0.0098 0.0137 0.014
Trichomonas vaginalis CMGC family protein kinase 0.1528 0.6263 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1528 0.6263 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0098 0.0137 0.0137
Schistosoma mansoni growth factor receptor-bound protein 0.0086 0.0085 0.0086
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1528 0.6263 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.24 1 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0086 0.0085 0.0085
Entamoeba histolytica PH domain containing protein kinase, putative 0.0071 0.0022 0.2065
Echinococcus multilocularis mitogen activated protein kinase 0.1528 0.6263 0.6263
Schistosoma mansoni vav2 0.0067 0.0005 0.0005
Schistosoma mansoni tyrosine kinase 0.0098 0.0137 0.014
Entamoeba histolytica PH domain containing protein kinase, putative 0.0071 0.0022 0.2065
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0098 0.0137 0.0137
Schistosoma mansoni serine/threonine-protein kinase 0.0071 0.0022 0.0022
Giardia lamblia Kinase, CMGC MAPK 0.1528 0.6263 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1528 0.6263 1
Entamoeba histolytica protein kinase, putative 0.0071 0.0022 0.2065
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0086 0.0085 0.0086
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0098 0.0137 0.0137
Brugia malayi Tyrosine-protein kinase abl-1 0.0098 0.0137 0.0212
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0086 0.0085 0.0128
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1528 0.6263 1
Entamoeba histolytica p21-activated kinase 0.0071 0.0022 0.2065
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1528 0.6263 1
Brugia malayi SRC-1 0.0098 0.0137 0.0212
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0098 0.0137 0.0137
Entamoeba histolytica protein kinase, putative 0.0071 0.0022 0.2065
Entamoeba histolytica protein kinase, putative 0.0071 0.0022 0.2065
Schistosoma mansoni growth factor receptor-bound protein 0.0086 0.0085 0.0086
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0098 0.0137 0.0137
Echinococcus granulosus serine/threonine protein kinase 0.0071 0.0022 0.0022
Entamoeba histolytica PH domain containing protein kinase, putative 0.0071 0.0022 0.2065
Entamoeba histolytica protein kinase, putative 0.0091 0.0107 1
Trichomonas vaginalis CMGC family protein kinase 0.1528 0.6263 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0146 0.0341 0.0341
Schistosoma mansoni adapter molecule crk 0.0086 0.0085 0.0086
Schistosoma mansoni tyrosine kinase 0.0098 0.0137 0.014
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0091 0.0107 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0098 0.0137 0.014
Brugia malayi Protein kinase domain containing protein 0.0071 0.0022 0.0028
Echinococcus granulosus NCK adaptor protein 0.0086 0.0085 0.0085
Echinococcus granulosus tyrosine protein kinase Fyn 0.0098 0.0137 0.0137
Trypanosoma brucei protein kinase, putative 0.1528 0.6263 1
Echinococcus granulosus c src tyrosine kinase 0.0098 0.0137 0.0137
Entamoeba histolytica PH domain containing protein kinase, putative 0.0071 0.0022 0.2065
Plasmodium falciparum calcium-dependent protein kinase 7 0.0071 0.0022 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1528 0.6263 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1528 0.6263 1
Plasmodium vivax calcium-dependent protein kinase 7, putative 0.0071 0.0022 0.5
Brugia malayi Variant SH3 domain containing protein 0.0086 0.0085 0.0128
Schistosoma mansoni serine/threonine protein kinase 0.1528 0.6263 0.6379
Entamoeba histolytica protein kinase, putative 0.0071 0.0022 0.2065
Echinococcus multilocularis tyrosine protein kinase Abl 0.0098 0.0137 0.0137
Echinococcus multilocularis rac serine:threonine kinase 0.0071 0.0022 0.0022
Brugia malayi MAP kinase sur-1 0.1528 0.6263 1
Entamoeba histolytica protein kinase, putative 0.0071 0.0022 0.2065
Echinococcus granulosus tyrosine protein kinase Fyn 0.0098 0.0137 0.0137
Entamoeba histolytica PH domain containing protein kinase, putative 0.0071 0.0022 0.2065
Echinococcus granulosus mitogen activated protein kinase 3 0.1528 0.6263 0.6263
Echinococcus multilocularis NCK adaptor protein 0.0086 0.0085 0.0085
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0098 0.0137 0.0137
Echinococcus granulosus tyrosine protein kinase Fyn 0.0098 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0086 0.0085 0.0128
Schistosoma mansoni nck2/grb4 0.0086 0.0085 0.0086
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0098 0.0137 0.0137
Brugia malayi Sex muscle abnormal protein 5 0.0086 0.0085 0.0128
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0098 0.0137 0.0137
Echinococcus multilocularis mitogen activated protein kinase 3 0.1528 0.6263 0.6263
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1528 0.6263 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0098 0.0137 0.0137
Brugia malayi Variant SH3 domain containing protein 0.0086 0.0085 0.0128
Entamoeba histolytica protein kinase, putative 0.0071 0.0022 0.2065

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 111 uM Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis ChEMBL. 24517248

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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