Detailed information for compound 262096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.597 | Formula: C28H38O7
  • H donors: 2 H acceptors: 5 LogP: 3.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(O[C@@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@@]2([C@@]1(O)CC[C@H]2c1ccc(=O)oc1)C)C)CCC(=O)O
  • InChi: 1S/C28H38O7/c1-26-12-9-19(35-25(32)8-6-23(29)30)15-18(26)4-5-22-21(26)10-13-27(2)20(11-14-28(22,27)33)17-3-7-24(31)34-16-17/h3,7,16,18-22,33H,4-6,8-15H2,1-2H3,(H,29,30)/t18-,19+,20-,21?,22?,26+,27-,28+/m1/s1
  • InChiKey: OYIGRQUNGJYTTR-PFEHOYMZSA-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 Glutamate receptor, ionotropic kainate 2 0.0082 0.0462 0.031
Loa Loa (eye worm) glutamate receptor 1 0.0054 0.0157 0.0699
Loa Loa (eye worm) hypothetical protein 0.0058 0.0203 0.0906
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0203 0.0906
Echinococcus multilocularis nmda type glutamate receptor 0.0192 0.1682 0.155
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0082 0.0462 0.031
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0082 0.0462 0.031
Schistosoma mansoni glutamate receptor kainate 0.0054 0.0157 0.0342
Brugia malayi Pre-SET motif family protein 0.0243 0.224 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0082 0.0462 0.069
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0082 0.0462 0.069
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0138 0.1087 0.5
Brugia malayi Glutamate receptor 1 precursor 0.0054 0.0157 0.0699
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0138 0.1087 0.5
Schistosoma mansoni glutamate receptor kainate 0.0054 0.0157 0.0342
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0455 0.4581 0.4495
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0192 0.1682 0.155
Trichomonas vaginalis set domain proteins, putative 0.0276 0.2611 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0243 0.224 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0138 0.1087 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0192 0.1682 0.3448
Chlamydia trachomatis glutamine binding protein 0.0138 0.1087 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0138 0.1087 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0203 0.0906
Schistosoma mansoni glutamate receptor kainate 0.0054 0.0157 0.0342
Schistosoma mansoni glutamate receptor AMPA 0.0054 0.0157 0.0342
Onchocerca volvulus 0.0276 0.2611 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0082 0.0462 0.069
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0138 0.1087 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0054 0.0157 0.0342
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0082 0.0462 0.031
Schistosoma mansoni ATP-binding cassette transporter 0.0054 0.0157 0.0342
Echinococcus granulosus glutamate NMDA receptor subunit 0.0455 0.4581 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0203 0.0906
Echinococcus granulosus glutamate receptor 2 0.0082 0.0462 0.069
Brugia malayi Glutamate receptor 2 precursor 0.0054 0.0157 0.0699
Loa Loa (eye worm) glutamate receptor 2 0.0054 0.0157 0.0699
Schistosoma mansoni glutamate receptor NMDA 0.0455 0.4581 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0082 0.0462 0.069
Echinococcus multilocularis glutamate receptor 2 0.0082 0.0462 0.031
Schistosoma mansoni hypothetical protein 0.0054 0.0157 0.0342
Schistosoma mansoni glutamate receptor NMDA 0.0082 0.0462 0.1008

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.066 ug ml-1 Inhibitory activity against the primary liver carcinoma (PLC) cell line PLC/PRF/5 ChEMBL. 12459012
IC50 (functional) = 0.51 ug ml-1 Inhibitory activity against colchicine resistant parent primary liver carcinoma (PLC) cell line PLC/PRF/5 ChEMBL. 12459012

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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