Detailed information for compound 407676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1167.19 | Formula: C46H78N4O28S
  • H donors: 20 H acceptors: 19 LogP: -8.1 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O
  • InChi: 1S/C46H78N4O28S/c51-10-17-27(59)32(64)40(41(70-17)49-24(57)8-2-1-5-9-47-23(56)7-4-3-6-22-25-16(15-79-22)48-46(69)50-25)78-45-36(68)39(30(62)21(14-55)74-45)77-44-35(67)38(29(61)20(13-54)73-44)76-43-34(66)37(28(60)19(12-53)72-43)75-42-33(65)31(63)26(58)18(11-52)71-42/h16-22,25-45,51-55,58-68H,1-15H2,(H,47,56)(H,49,57)(H2,48,50,69)/t16-,17+,18+,19+,20+,21+,22-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+/m0/s1
  • InChiKey: MGVBEWOSAICSFV-ASIRHVQNSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens fibroblast growth factor 1 (acidic) Starlite/ChEMBL References
Homo sapiens heparanase Starlite/ChEMBL References
Homo sapiens fibroblast growth factor 2 (basic) Starlite/ChEMBL References
Homo sapiens vascular endothelial growth factor A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Treponema pallidum integrase/recombinase (codV) fibroblast growth factor 1 (acidic) 155 aa 132 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0758 1 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0331 0.2773 1
Schistosoma mansoni serine-rich repeat protein 0.0178 0.0192 0.0693
Schistosoma mansoni hypothetical protein 0.0178 0.0192 0.0693

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 6.5 ug.h/mL Area under curve (0-12h) male Sprague-Dawley rat administered with 2.5 mg/kg, iv ChEMBL. 16366604
CL (ADMET) = 380 mL/h/kg Clearance in male Sprague-Dawley rat administered with 2.5 mg/kg, iv ChEMBL. 16366604
Cp (ADMET) = 14 ug ml-1 Plasma concentration in male Sprague-Dawley rat administered with 2.5 mg/kg, iv ChEMBL. 16366604
IC50 (binding) = 1.85 uM Inhibitory activity against human platelet heparanase by Microcon ultrafilteration assay ChEMBL. 16366604
IC50 (binding) = 1.85 uM Inhibitory activity against human platelet heparanase by Microcon ultrafilteration assay ChEMBL. 16366604
IC50 (functional) = 2 uM Inhibition of HSV1 infection ChEMBL. 16366604
IC50 (functional) = 3 uM Inhibition of cell to cell spread of HSV1 ChEMBL. 16366604
Kd (binding) = 7.2 nM Binding affinity for VEGF by BIAcore solution affinity assay ChEMBL. 16366604
Kd (binding) = 7.2 nM Binding affinity for VEGF by BIAcore solution affinity assay ChEMBL. 16366604
Kd (binding) = 84 nM Binding affinity for FGF2 by BIAcore solution affinity assay ChEMBL. 16366604
Kd (binding) = 84 nM Binding affinity for FGF2 by BIAcore solution affinity assay ChEMBL. 16366604
Kd (binding) = 390 pM Binding affinity for FGF1 by BIAcore solution affinity assay ChEMBL. 16366604
Kd (binding) = 390 pM Binding affinity for FGF1 by BIAcore solution affinity assay ChEMBL. 16366604
T1/2 (ADMET) = 0.79 hr Half life in male Sprague-Dawley rat administered with 2.5 mg/kg, iv ChEMBL. 16366604
Vdss (ADMET) = 55.1 mL Volume of distribution in male Sprague-Dawley rat administered with 2.5 mg/kg, iv ChEMBL. 16366604

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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