Detailed information for compound 1777732

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1976.62 | Formula: C48H71N3Na10O46S10
  • H donors: 10 H acceptors: 32 LogP: -1.71 Rotable bonds: 36
    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)OCc1nnn(c1)[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-])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+].[Na+].[Na+].[Na+]
  • InChi: 1S/C48H81N3O46S10.10Na/c1-23(2)7-6-8-24(3)29-11-12-30-28-10-9-25-17-27(13-15-47(25,4)31(28)14-16-48(29,30)5)82-19-26-18-51(50-49-26)44-41(95-105(73,74)75)38(92-102(64,65)66)35(32(86-44)20-83-98(52,53)54)89-45-42(96-106(76,77)78)39(93-103(67,68)69)36(33(87-45)21-84-99(55,56)57)90-46-43(97-107(79,80)81)40(94-104(70,71)72)37(91-101(61,62)63)34(88-46)22-85-100(58,59)60;;;;;;;;;;/h18,23-25,27-46H,6-17,19-22H2,1-5H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81);;;;;;;;;;/q;10*+1/p-10/t24-,25+,27+,28+,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48-;;;;;;;;;;/m1........../s1
  • InChiKey: QHLPBROOPYRICN-DXWMBZBASA-D  


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 heparanase Starlite/ChEMBL References
Homo sapiens fibroblast growth factor 2 (basic) Starlite/ChEMBL References
Homo sapiens fibroblast growth factor 1 (acidic) 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 thymidylate synthase 0.0626 0.6247 0.6115
Echinococcus granulosus phosphatase and tensin 0.0099 0.0828 0.0505
Echinococcus granulosus dual specificity protein kinase clk2 0.0064 0.0473 0.0138
Loa Loa (eye worm) hypothetical protein 0.0059 0.0421 0.0421
Brugia malayi daf-18 protein 0.0099 0.0828 0.0505
Echinococcus multilocularis dual specificity protein kinase clk2 0.0064 0.0473 0.0138
Brugia malayi hypothetical protein 0.0298 0.2875 0.2624
Onchocerca volvulus 0.0626 0.6247 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0058 0.0408 0.0071
Brugia malayi Immunoglobulin I-set domain containing protein 0.0064 0.047 0.0135
Schistosoma mansoni serine/threonine protein kinase 0.0064 0.0473 0.0463
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0955 0.963 0.9617
Loa Loa (eye worm) hypothetical protein 0.0065 0.0485 0.0485
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0064 0.0473 0.0473
Schistosoma mansoni nephrin 0.0057 0.0404 0.0394
Plasmodium vivax formin 2, putative 0.0099 0.0828 0.0615
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0064 0.047 0.047
Mycobacterium ulcerans thymidylate synthase 0.0626 0.6247 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0626 0.6247 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0472 0.0472
Loa Loa (eye worm) hypothetical protein 0.0051 0.034 0.034
Loa Loa (eye worm) hypothetical protein 0.0051 0.034 0.034
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0051 0.034 0.033
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0626 0.6247 1
Schistosoma mansoni pten 0.0099 0.0828 0.0819
Trichomonas vaginalis pten, drome, putative 0.0099 0.0828 0.1478
Echinococcus granulosus twitchin 0.0062 0.0456 0.012
Echinococcus granulosus neuroglian 0.0057 0.0404 0.0066
Loa Loa (eye worm) hypothetical protein 0.0064 0.0472 0.0472
Loa Loa (eye worm) hypothetical protein 0.0051 0.034 0.034
Schistosoma mansoni vesicular amine transporter 0.0051 0.034 0.033
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0099 0.0828 0.0615
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0298 0.2875 0.416
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0099 0.0828 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.034 0.034
Loa Loa (eye worm) hypothetical protein 0.0051 0.034 0.034
Loa Loa (eye worm) hypothetical protein 0.0051 0.034 0.034
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0626 0.6247 1
Echinococcus granulosus cyclin g associated kinase 0.0992 1 1
Echinococcus multilocularis 0.0059 0.0421 0.0084
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0626 0.6247 0.6243
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0626 0.6247 1
Entamoeba histolytica hypothetical protein 0.0099 0.0828 0.5
Echinococcus multilocularis neuroglian 0.0057 0.0404 0.0066
Trypanosoma cruzi tyrosine phosphatase, putative 0.0099 0.0828 0.0615
Schistosoma mansoni cell adhesion molecule 0.0058 0.0408 0.0399
Schistosoma mansoni serine/threonine protein kinase 0.0992 1 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0051 0.034 0.033
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0099 0.0828 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0626 0.6247 1
Giardia lamblia Hypothetical protein 0.0065 0.0485 1
Echinococcus multilocularis roundabout 2 0.0064 0.0472 0.0138
Trichomonas vaginalis conserved hypothetical protein 0.0298 0.2875 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0485 0.0485
Loa Loa (eye worm) thymidylate synthase 0.0626 0.6247 0.6247
Schistosoma mansoni tensin 0.0099 0.0828 0.0819
Echinococcus multilocularis phosphatase and tensin 0.0099 0.0828 0.0505
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0099 0.0828 0.0615
Brugia malayi thymidylate synthase 0.0626 0.6247 0.6115
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0626 0.6247 1
Schistosoma mansoni serine/threonine protein kinase 0.0064 0.0473 0.0463
Brugia malayi Protein kinase domain containing protein 0.0064 0.0473 0.0138
Brugia malayi Fibroblast growth factor family protein 0.0065 0.0485 0.0151
Leishmania major tyrosine phosphatase isoform, putative 0.0099 0.0828 0.0615
Echinococcus granulosus hypothetical protein 0.0059 0.0421 0.0084
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0626 0.6247 1
Brugia malayi Fibroblast growth factor family protein 0.0065 0.0485 0.0151
Loa Loa (eye worm) hypothetical protein 0.0099 0.0828 0.0828
Echinococcus granulosus thymidylate synthase 0.0626 0.6247 0.6115
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0626 0.6247 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0408 0.0408
Echinococcus granulosus roundabout 2 0.0064 0.0472 0.0138
Loa Loa (eye worm) NAK/GAK protein kinase 0.0992 1 1
Loa Loa (eye worm) hypothetical protein 0.0888 0.8935 0.8935
Echinococcus multilocularis cyclin g associated kinase 0.0992 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.1 uM Antiangiogenic activity in FGF1-stimulated HUVEC cells after 72 hrs by CellTiter assay ChEMBL. 22458531
Kd (binding) = 50 nM Binding affinity to FGF-1 by surface plasmon resonance assay ChEMBL. 22458531
Kd (binding) = 610 nM Binding affinity to FGF-2 by surface plasmon resonance assay ChEMBL. 22458531
Ki (binding) = 16 nM Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based fondaparinux assay ChEMBL. 22458531
Time (ADMET) = 30.2 s Anticoagulant activity in pooled human plasma assessed as prolongation of the recalcification time at 0.1 mg/ml by Heptest 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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