Detailed information for compound 440101

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 748.926 | Formula: C41H57FN6O6
  • H donors: 5 H acceptors: 6 LogP: 7.09 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1[nH]c3c(c1)cc(cc3)F)CCCC2
  • InChi: 1S/C41H57FN6O6/c1-5-11-29(34(49)39(53)43-27-17-18-27)45-37(51)32-22-24-14-9-10-15-31(24)48(32)40(54)35(41(2,3)4)47-38(52)33(23-12-7-6-8-13-23)46-36(50)30-21-25-20-26(42)16-19-28(25)44-30/h16,19-21,23-24,27,29,31-33,35,44H,5-15,17-18,22H2,1-4H3,(H,43,53)(H,45,51)(H,46,50)(H,47,52)/t24-,29-,31-,32-,33-,35+/m0/s1
  • InChiKey: LKQNZSPFYVTILM-XGSRTJENSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Chlamydia trachomatis glycogen phosphorylase 0.0103 0.5491 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0049 0.0458 0.5
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0045 0.0055 0.5
Brugia malayi carbohydrate phosphorylase 0.0103 0.5491 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0049 0.0458 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0103 0.5491 1
Echinococcus multilocularis glycogen phosphorylase 0.0103 0.5491 0.5275
Echinococcus granulosus glycogen phosphorylase 0.0103 0.5491 0.5275
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0045 0.0055 0.5
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0049 0.0458 0.0458
Echinococcus multilocularis glycogen phosphorylase 0.0103 0.5491 0.5275
Schistosoma mansoni glycogen phosphorylase 0.0103 0.5491 0.5491
Trichomonas vaginalis glycogen phosphorylase, putative 0.0103 0.5491 0.5
Echinococcus granulosus glycogen phosphorylase 0.0103 0.5491 0.5275
Echinococcus multilocularis Glycosyl transferase, family 35 0.0103 0.5491 0.5275
Loa Loa (eye worm) hypothetical protein 0.0062 0.1652 0.1652
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0152 1 1
Schistosoma mansoni glycogen phosphorylase 0.0045 0.0055 0.0055
Loa Loa (eye worm) AStacin protease 0.0095 0.4721 0.4721
Loa Loa (eye worm) hypothetical protein 0.0049 0.0458 0.0458
Echinococcus granulosus Glycosyl transferase family 35 0.0103 0.5491 0.5275
Brugia malayi Fibulin-1 precursor 0.0049 0.0458 0.0834
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0152 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0103 0.5491 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.9427 0.9427
Echinococcus multilocularis Tolloid protein 1 0.0152 1 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.0103 0.5491 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0103 0.5491 1
Loa Loa (eye worm) glycogen phosphorylase 0.0103 0.5491 0.5491
Giardia lamblia Glycogen phosphorylase 0.0103 0.5491 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0049 0.0458 0.0834
Schistosoma mansoni glycogen phosphorylase 0.0103 0.5491 0.5491

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 uM Cytotoxicity against Huh7 cells by MTS assay ChEMBL. 17482818
IC50 (functional) = 0.49 uM Inhibition of HCV replicon RNA production in HUh7 cells ChEMBL. 17482818
Ki (binding) = 0.12 uM Inhibition of HCV NS3 4A protease ChEMBL. 17482818
Selectivity index (functional) > 203 Selectivity index, ratio of CC50 for Huh7cells to IC50 for HCV ChEMBL. 17482818

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.