Detailed information for compound 1752028

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.503 | Formula: C22H34O4
  • H donors: 3 H acceptors: 4 LogP: 2.78 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)[C@@H](C[C@]12C)C
  • InChi: 1S/C22H34O4/c1-13-11-20(2)14(10-17(13)24)4-5-15-16-6-7-22(26,8-9-23)21(16,3)12-18(25)19(15)20/h10,13,15-16,18-19,23,25-26H,4-9,11-12H2,1-3H3/t13-,15+,16+,18+,19-,20+,21+,22+/m1/s1
  • InChiKey: ONTQMOVIAFKBCE-HHLDKIARSA-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
Brugia malayi Protein kinase domain containing protein 0.0008 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0008 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0008 0.5 0.5
Loa Loa (eye worm) TK protein kinase 0.0008 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.5 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase shark 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0008 0.5 0.5
Echinococcus multilocularis c src tyrosine kinase 0.0008 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0008 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0008 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0008 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0008 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0008 0.5 0.5
Echinococcus granulosus tyrosine kinase 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Blk 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0008 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.5 0.5
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase shark 0.0008 0.5 0.5
Onchocerca volvulus 0.0008 0.5 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0008 0.5 0.5
Onchocerca volvulus 0.0008 0.5 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0008 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0008 0.5 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0008 0.5 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0008 0.5 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0008 0.5 0.5
Brugia malayi SH2 domain containing protein 0.0008 0.5 0.5
Echinococcus granulosus c src tyrosine kinase 0.0008 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0008 0.5 0.5
Onchocerca volvulus 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0008 0.5 0.5
Onchocerca volvulus 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0008 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0008 0.5 0.5
Brugia malayi SRC-1 0.0008 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0008 0.5 0.5
Loa Loa (eye worm) SRC-1 0.0008 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0008 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0008 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine kinase 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.5 0.5
Brugia malayi SH2 domain containing protein 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0008 0.5 0.5
Onchocerca volvulus 0.0008 0.5 0.5
Brugia malayi protein-tyrosine kinase 0.0008 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0008 0.5 0.5
Brugia malayi hypothetical protein 0.0008 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0008 0.5 0.5
Onchocerca volvulus 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Srms 0.0008 0.5 0.5
Echinococcus granulosus tyrosine protein kinase ABL1 0.0008 0.5 0.5
Echinococcus granulosus tyrosine kinase 0.0008 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.5 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0008 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
-Log Kdiss (binding) = 6.69 In silico binding affinity to human corticosteriod binding globulin ChEMBL. 9379435
Log (binding) = -7.688 k Compound was evaluated for its binding affinity towards the human corticosteroid binding globulin ChEMBL. 10052964
Log 1/K (binding) = -7.688 Binding affinity against corticosteroid-binding globulin ChEMBL. 8474098
Log 1/K (binding) = 7.688 Binding affinity for corticosteroid binding globulin is expressed as log(1/k) ChEMBL. 8667357
Log 1/K (binding) = 7.688 In silico steroid binding affinity to transport protein corticosteroid binding globulin ChEMBL. 8057280
Log K (binding) = 7.688 In silico binding affinity to corticosteroid binding globulin (CBG) ChEMBL. 9435904
Log K (binding) = 7.688 Binding affinity towards corticosteroid-binding globulin (CBG) ChEMBL. 12672239
Log K (binding) = 7.688 Binding affinity to corticosteroid binding globulin ChEMBL. 9651159
Log K (binding) = 7.688 Binding affinity to the corticosteroid-binding globulin (CBG) receptor. ChEMBL. 10966742

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

8 literature references were collected for this gene.

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