Detailed information for compound 1663330

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1427.27 | Formula: C39H61Na7O32S7
  • H donors: 7 H acceptors: 21 LogP: 2.39 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
  • InChi: 1S/C39H68O32S7.7Na/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(13-15-38(22,4)27(24)14-16-39(25,26)5)63-36-34(70-77(55,56)57)32(68-75(49,50)51)30(28(64-36)18-61-72(40,41)42)66-37-35(71-78(58,59)60)33(69-76(52,53)54)31(67-74(46,47)48)29(65-37)19-62-73(43,44)45;;;;;;;/h20-37H,6-19H2,1-5H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;;/q;7*+1/p-7/t21-,22+,23+,24+,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39-;;;;;;;/m1......./s1
  • InChiKey: SMZDSJXRCDUMSM-ZFKUIPKJSA-G  


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 fibroblast growth factor 2 (basic) 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 tar DNA binding protein 0.0077 0.3839 0.3839
Schistosoma mansoni tar DNA-binding protein 0.0077 0.3839 0.3839
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0077 0.3839 1
Schistosoma mansoni hypothetical protein 0.015 1 1
Brugia malayi RNA binding protein 0.0077 0.3839 1
Loa Loa (eye worm) TAR-binding protein 0.0077 0.3839 1
Entamoeba histolytica hypothetical protein 0.0032 0 0.5
Entamoeba histolytica hypothetical protein 0.0032 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0077 0.3839 0.3839
Schistosoma mansoni tar DNA-binding protein 0.0077 0.3839 0.3839
Giardia lamblia Hypothetical protein 0.0065 0.284 0.5
Loa Loa (eye worm) RNA binding protein 0.0077 0.3839 1
Entamoeba histolytica hypothetical protein 0.0032 0 0.5
Brugia malayi Fibroblast growth factor family protein 0.0065 0.284 0.7398
Schistosoma mansoni tar DNA-binding protein 0.0077 0.3839 0.3839
Schistosoma mansoni hypothetical protein 0.015 1 1
Echinococcus multilocularis geminin 0.015 1 1
Brugia malayi Fibroblast growth factor family protein 0.0065 0.284 0.7398
Brugia malayi RNA recognition motif domain containing protein 0.0077 0.3839 1
Schistosoma mansoni tar DNA-binding protein 0.0077 0.3839 0.3839
Brugia malayi TAR-binding protein 0.0077 0.3839 1
Echinococcus granulosus tar DNA binding protein 0.0077 0.3839 0.3839
Entamoeba histolytica hypothetical protein 0.0032 0 0.5

Activities

Activity type Activity value Assay description Source Reference
APTT (ADMET) = 38.6 s Anticoagulant activity in pooled human plasma assessed as activated partial thromboplastin time at 0.1 mg/ml ChEMBL. 22458531
IC50 (functional) = 4 uM Antiangiogenic activity in FGF1-stimulated HUVEC cells after 72 hrs by CellTiter assay ChEMBL. 22458531
Kd (binding) = 560 nM Binding affinity to FGF-1 by surface plasmon resonance assay ChEMBL. 22458531
Kd (binding) = 2200 nM Binding affinity to FGF-2 by surface plasmon resonance assay ChEMBL. 22458531
Ki (binding) Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay ChEMBL. 22458531

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22458531

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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