Detailed information for compound 73924

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.483 | Formula: C21H28N6O7
  • H donors: 7 H acceptors: 7 LogP: -0.5 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)Nc1ccc(cc1)/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)O
  • InChi: 1S/C21H28N6O7/c1-11(2)18(20(33)34)27-19(32)14(9-17(30)31)26-16(29)10-24-15(28)8-5-12-3-6-13(7-4-12)25-21(22)23/h3-8,11,14,18H,9-10H2,1-2H3,(H,24,28)(H,26,29)(H,27,32)(H,30,31)(H,33,34)(H4,22,23,25)/b8-5+/t14-,18-/m0/s1
  • InChiKey: INGQZQMSAPYDLM-XEKKVZFQSA-N  

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 integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341

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
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Trypanosoma brucei endonuclease G, putative 0.0106 0.0157 0.5
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0177 0.2679 0.2563
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Trypanosoma cruzi endonuclease G, putative 0.0106 0.0157 0.5
Schistosoma mansoni integrin alpha 0.0185 0.2957 0.2845
Trypanosoma cruzi endonuclease G, putative 0.0106 0.0157 0.5
Trypanosoma brucei endonuclease G, putative 0.0106 0.0157 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Leishmania major endonuclease G, putative 0.0106 0.0157 0.5
Echinococcus granulosus ectonucleotide 0.0149 0.1685 0.6061
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0177 0.2679 0.2563
Loa Loa (eye worm) hypothetical protein 0.014 0.135 0.135
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0177 0.2679 0.2563
Schistosoma mansoni hypothetical protein 0.0382 1 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0106 0.0157 0.5
Trypanosoma brucei endonuclease G, putative 0.0106 0.0157 0.5
Onchocerca volvulus 0.0382 1 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.154 0.154
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.6529 0.6529
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.2957 0.2845
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0382 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0106 0.0157 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0149 0.1685 0.6061
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.2679 0.2679
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0149 0.1685 0.6061
Loa Loa (eye worm) hypothetical protein 0.0177 0.2679 0.2679
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0177 0.2679 0.2563
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Echinococcus granulosus integrin alpha 3 0.0142 0.1417 0.4998
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.135 0.1213
Loa Loa (eye worm) hypothetical protein 0.0177 0.2679 0.2679
Echinococcus multilocularis integrin alpha 3 0.0142 0.1417 0.4998
Loa Loa (eye worm) hypothetical protein 0.0149 0.1685 0.1685
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0106 0.0157 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0177 0.2679 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0106 0.0157 0.5
Echinococcus multilocularis ectonucleotide 0.0149 0.1685 0.6061
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0177 0.2679 0.2563

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5 uM Inhibition of fibrinogen binding to activated human platelets ChEMBL. No reference
IC50 (functional) = 5 uM Inhibition of fibrinogen binding to activated human platelets ChEMBL. No reference
IC50 (functional) = 6.6 uM Inhibition of human platelet aggregation ChEMBL. No reference
IC50 (functional) = 6.6 uM Inhibition of human platelet aggregation ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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