Detailed information for compound 72202

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.479 | Formula: C26H25NO7
  • H donors: 2 H acceptors: 3 LogP: 1.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc2c(c1)[C@@H](N([C@@H]2c1ccc2c(c1)OCO2)CC(=O)O)c1ccc(cc1O)OC
  • InChi: 1S/C26H25NO7/c1-3-32-17-6-7-18-20(11-17)26(19-8-5-16(31-2)12-21(19)28)27(13-24(29)30)25(18)15-4-9-22-23(10-15)34-14-33-22/h4-12,25-26,28H,3,13-14H2,1-2H3,(H,29,30)/t25-,26+/m1/s1
  • InChiKey: LDZGAMNZMSXJDP-FTJBHMTQSA-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 endothelin receptor type B 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) phosphatidylinositol 3 0.1896 0.8807 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.152 0.6785 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.152 0.6785 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.152 0.6785 1
Entamoeba histolytica hypothetical protein 0.1299 0.5592 0.8242
Loa Loa (eye worm) phosphatidylinositol 3 0.0422 0.0877 0.0995
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0422 0.0877 0.1292
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0481 0.1193 1
Wolbachia endosymbiont of Brugia malayi (3R)-hydroxymyristoyl-ACP dehydratase 0.044 0.0975 0.5
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0821 0.3022 0.3022
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.152 0.6785 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0481 0.1193 0.1758
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.118 0.4956 0.7304
Loa Loa (eye worm) hypothetical protein 0.07 0.2372 0.2693
Plasmodium falciparum beta-hydroxyacyl-ACP dehydratase 0.044 0.0975 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0481 0.1193 0.1758
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.2118 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1299 0.5592 0.8242
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0481 0.1193 0.1758
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.2118 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.152 0.6785 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0598 0.1824 0.2688
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0821 0.3022 0.3022
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0481 0.1193 0.1758
Plasmodium vivax beta-hydroxyacyl-ACP dehydratase precursor, putative 0.044 0.0975 1
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.1204 0.5085 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0481 0.1193 0.1758
Chlamydia trachomatis 3-hydroxyacyl-ACP dehydratase 0.044 0.0975 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0481 0.1193 0.1193
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.152 0.6785 1
Leishmania major phosphatidylinositol 3-kinase, putative 0.0259 0 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0481 0.1193 0.1758
Toxoplasma gondii beta-hydroxyacyl-acyl carrier protein dehydratase (FABZ) 0.044 0.0975 0.1917
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.152 0.6785 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0481 0.1193 0.1758
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1462 0.6469 0.9534
Loa Loa (eye worm) hypothetical protein 0.0821 0.3022 0.3431
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0259 0 0.5
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0958 0.3763 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0599 0.1829 0.2696
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.118 0.4956 0.7304
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0821 0.3022 0.4454

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 58 nM In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptor ChEMBL. 11425549
IC50 (binding) = 58 nM In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptor ChEMBL. 11425549
Inhibition (binding) = 13 % Inhibition of [125I]-ET-1 binding to CHO cells expressing human Endothelin B receptor at a concentration of 1 uM ChEMBL. 11425549
Inhibition (binding) = 13 % Inhibition of [125I]-ET-1 binding to CHO cells expressing human Endothelin B receptor at a concentration of 1 uM ChEMBL. 11425549

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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