Detailed information for compound 143028

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 766.917 | Formula: C42H58N2O11
  • H donors: 5 H acceptors: 7 LogP: 5.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(Cc1cc2c3c(c1NC(=O)/C(=C\C=C\C(C)C(O)C(C)C(C(C(C(C(/C=C/OC1(C(=O)c2c(c(c3O)C)O1)C)OC)C)OC(=O)C)C)O)/C)O)CC
  • InChi: 1S/C42H58N2O11/c1-12-44(13-2)20-28-19-29-31-36(48)26(8)39-32(29)40(50)42(10,55-39)53-18-17-30(52-11)23(5)38(54-27(9)45)25(7)35(47)24(6)34(46)21(3)15-14-16-22(4)41(51)43-33(28)37(31)49/h14-19,21,23-25,30,34-35,38,46-49H,12-13,20H2,1-11H3,(H,43,51)/b15-14+,18-17+,22-16-
  • InChiKey: HQIZKRHUYJHPOM-SIYJZVLXSA-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
Schistosoma mansoni glutamate receptor NMDA 0.0029 0.005 0.005
Treponema pallidum hexokinase (hxk) 0.0948 1 0.5
Onchocerca volvulus 0.0948 1 1
Leishmania major hexokinase, putative 0.0948 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0647 0.6737 0.6737
Echinococcus granulosus glutamate receptor 2 0.0029 0.005 0.005
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.0374 0.0374
Echinococcus multilocularis hexokinase type 2 0.0948 1 1
Echinococcus granulosus hexokinase 0.0948 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0029 0.005 0.005
Loa Loa (eye worm) hexokinase 0.0948 1 1
Brugia malayi Hexokinase family protein 0.0595 0.6176 0.6176
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.0374 0.0374
Toxoplasma gondii hexokinase 0.0948 1 0.5
Onchocerca volvulus 0.0948 1 1
Trypanosoma brucei hexokinase 0.0948 1 0.5
Entamoeba histolytica hexokinase 2 0.0948 1 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.0374 0.0374
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0029 0.005 0.005
Brugia malayi Hexokinase family protein 0.0293 0.2913 0.2913
Loa Loa (eye worm) hypothetical protein 0.0301 0.3 0.3
Loa Loa (eye worm) hexokinase type II 0.0948 1 1
Plasmodium vivax hexokinase, putative 0.0948 1 0.5
Loa Loa (eye worm) hexokinase 0.0948 1 1
Echinococcus granulosus hexokinase type 2 0.0948 1 1
Schistosoma mansoni hexokinase 0.0948 1 1
Echinococcus granulosus hexokinase 0.0948 1 1
Brugia malayi Hexokinase family protein 0.0948 1 1
Plasmodium falciparum hexokinase 0.0948 1 0.5
Loa Loa (eye worm) hexokinase 0.0595 0.6176 0.6176
Echinococcus multilocularis NMDA receptor 0.0039 0.0158 0.0158
Echinococcus multilocularis hexokinase 0.0948 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.0374 0.0374
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0039 0.0158 0.0158
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.0374 0.0374
Trypanosoma brucei hexokinase, putative 0.0948 1 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0039 0.0158 0.0158
Echinococcus multilocularis hexokinase 0.0948 1 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0039 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0301 0.3 0.3
Schistosoma mansoni glutamate receptor kainate 0.0054 0.0324 0.0324
Leishmania major hexokinase, putative 0.0948 1 0.5
Schistosoma mansoni glutamate receptor kainate 0.0054 0.0324 0.0324
Trypanosoma brucei hexokinase 0.0948 1 0.5
Onchocerca volvulus 0.0948 1 1
Brugia malayi hexokinase type II 0.0301 0.3 0.3
Echinococcus multilocularis glutamate receptor 2 0.0029 0.005 0.005
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0039 0.0158 0.0158
Trypanosoma cruzi hexokinase, putative 0.0948 1 0.5
Entamoeba histolytica hexokinase 1 0.0948 1 0.5
Trypanosoma cruzi hexokinase, putative 0.0948 1 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.0374 0.0374
Loa Loa (eye worm) hexokinase 0.0293 0.2913 0.2913
Echinococcus multilocularis hexokinase 0.0948 1 1
Echinococcus granulosus hexokinase 0.0948 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00004 M l-1 Ability to inhibit simian sarcoma virus reverse transcriptase ChEMBL. 6154141
IC50 (binding) = 0.00004 M l-1 Ability to inhibit simian sarcoma virus reverse transcriptase ChEMBL. 6154141
IC50 (binding) = 0.001 M l-1 Ability to inhibit mouse alpha DNA polymerase ChEMBL. 6154141
IC50 (binding) = 0.0011 M l-1 Ability to inhibit mouse beta DNA polymerase ChEMBL. 6154141
IC50 (binding) = 0.0011 M l-1 Ability to inhibit mouse beta DNA polymerase ChEMBL. 6154141
Log 1/C (binding) = 3 The logarithm of the reciprocal of the concentration which produces 50% inhibition of mammalian alpha DNA polymerase. ChEMBL. 6154141
Log 1/C (binding) = 3 The logarithm of the reciprocal of the concentration which produces 50% inhibition of mammalian beta DNA polymerase. ChEMBL. 6154141
Log 1/C (binding) = 4.4 Inhibition of simian sarcoma virus reverse transcriptase ChEMBL. 6154141
logP (ADMET) = 1.55 Partition coefficient (logP) ChEMBL. 6154141

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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