Detailed information for compound 60080

Basic information

Technical information
  • TDR Targets ID: 60080
  • Name: (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-6-hydroxy-6 -oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxa n-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-ylh ept-6-enoic acid
  • MW: 707.808 | Formula: C42H45NO9
  • H donors: 3 H acceptors: 6 LogP: 7.25 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCCC/C=C(/c1cccnc1)\c1ccc(cc1)OCCOc1cccc(c1)[C@H]1OC[C@H]([C@H](O1)c1ccccc1O)C/C=C\CCC(=O)O
  • InChi: 1S/C42H45NO9/c44-38-17-8-7-16-37(38)41-33(11-3-1-5-18-39(45)46)29-51-42(52-41)31-12-9-14-35(27-31)50-26-25-49-34-22-20-30(21-23-34)36(32-13-10-24-43-28-32)15-4-2-6-19-40(47)48/h1,3,7-10,12-17,20-24,27-28,33,41-42,44H,2,4-6,11,18-19,25-26,29H2,(H,45,46)(H,47,48)/b3-1-,36-15+/t33-,41+,42+/m1/s1
  • InChiKey: CWZVFQXDXGCPRH-FGGTWOPZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-6-hydroxy-6-oxo-hex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-(3-pyridyl)hept-6-enoic acid
  • (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-6-hydroxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-(3-pyridyl)-6-heptenoic acid
  • (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-6-hydroxy-6-oxo-hex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-pyridin-3-yl-hept-6-enoic acid
  • (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-6-hydroxy-6-keto-hex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-(3-pyridyl)hept-6-enoic acid
  • (E)-7-[4-[2-[3-[(2S,4S,5R)-5-[(Z)-6-hydroxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]phenoxy]ethoxy]phenyl]-7-(3-pyridyl)hept-6-enoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A synthase 1 (platelet) 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
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glycogen phosphorylase 0.0447 0.5816 0.5568
Trichomonas vaginalis glycogen phosphorylase, putative 0.0447 0.5816 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0696 1 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0696 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0447 0.5816 1
Brugia malayi carbohydrate phosphorylase 0.0447 0.5816 0.5568
Echinococcus granulosus Glycosyl transferase family 35 0.0447 0.5816 0.5568
Echinococcus multilocularis Glycosyl transferase, family 35 0.0447 0.5816 0.5568
Chlamydia trachomatis glycogen phosphorylase 0.0447 0.5816 0.5
Trypanosoma brucei RNA helicase, putative 0.01 0 0.5
Giardia lamblia Glycogen phosphorylase 0.0447 0.5816 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.0447 0.5816 0.5
Schistosoma mansoni glycogen phosphorylase 0.0193 0.1563 0.1563
Echinococcus granulosus glycogen phosphorylase 0.0447 0.5816 0.5568
Echinococcus multilocularis glycogen phosphorylase 0.0447 0.5816 0.5568
Schistosoma mansoni glycogen phosphorylase 0.0447 0.5816 0.5816
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.056 0.056
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0193 0.1563 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.0447 0.5816 0.5568
Entamoeba histolytica glycogen phosphorylase, putative 0.0447 0.5816 1
Echinococcus granulosus glycogen phosphorylase 0.0447 0.5816 0.5568
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0696 1 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0193 0.1563 0.5
Schistosoma mansoni glycogen phosphorylase 0.0447 0.5816 0.5816
Trichomonas vaginalis glycogen phosphorylase, putative 0.0447 0.5816 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0696 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.04 uM In vitro inhibitory activity against human microsomal thromboxane synthase. ChEMBL. 7752186
IC50 (binding) = 0.04 uM In vitro inhibitory activity against human microsomal thromboxane synthase. ChEMBL. 7752186
Kd (functional) = 6.1 Antagonistic activity against human platelet aggregation induced by U-46,619. ChEMBL. 7752186
pA2 (functional) = 6.1 Antagonistic activity against human platelet aggregation induced by U-46,619. ChEMBL. 7752186

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7752186

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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