Detailed information for compound 154981

Basic information

Technical information
  • TDR Targets ID: 154981
  • Name: [2-[(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyr idin-3-yl-1,3-dioxan-5-yl]hex-4-enoyl]oxyphen yl] (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-(2- hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoate
  • MW: 845.934 | Formula: C51H47N3O9
  • H donors: 1 H acceptors: 6 LogP: 7.55 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)[C@H]1OC[C@H]([C@H](O1)c1cccnc1)C/C=C\CCC(=O)Oc1ccccc1OC(=O)CC/C=C\C[C@@H]1CO[C@@H](O[C@@H]1c1ccccc1O)c1ccc(cc1)C#N
  • InChi: 1S/C51H47N3O9/c52-30-35-21-25-37(26-22-35)50-58-33-40(48(62-50)39-14-11-29-54-32-39)12-3-1-5-19-46(56)60-44-17-9-10-18-45(44)61-47(57)20-6-2-4-13-41-34-59-51(38-27-23-36(31-53)24-28-38)63-49(41)42-15-7-8-16-43(42)55/h1-4,7-11,14-18,21-29,32,40-41,48-51,55H,5-6,12-13,19-20,33-34H2/b3-1-,4-2-/t40-,41-,48-,49+,50+,51+/m1/s1
  • InChiKey: HTENHHIGQQUQAD-JXOAZZMJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-(3-pyridyl)-1,3-dioxan-5-yl]hex-4-enoyl]oxyphenyl] (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoate
  • (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]-4-hexenoic acid [2-[(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-(3-pyridyl)-1,3-dioxan-5-yl]-1-oxohex-4-enoxy]phenyl] ester
  • (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid [2-[(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-(3-pyridyl)-1,3-dioxan-5-yl]hex-4-enoyl]oxyphenyl] ester
  • (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid [2-[(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-(3-pyridyl)-1,3-dioxan-5-yl]-1-oxohex-4-enoxy]phenyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A synthase 1 (platelet) Starlite/ChEMBL No references
Homo sapiens thromboxane A2 receptor Starlite/ChEMBL No 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
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.1822 0.1822
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.4174 0.4174
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.4174 0.4174
Loa Loa (eye worm) TAR-binding protein 0.0063 0.4174 0.4174
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 1 1
Brugia malayi RNA binding protein 0.0063 0.4174 0.4174
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.3391 0.3391
Loa Loa (eye worm) transcription factor SMAD2 0.0127 1 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.4174 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4174 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4174 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.3391 0.3391
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4174 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.3391 0.3391
Echinococcus granulosus tar DNA binding protein 0.0063 0.4174 1
Schistosoma mansoni hypothetical protein 0.0037 0.1822 0.4364
Loa Loa (eye worm) hypothetical protein 0.0037 0.1822 0.1822
Brugia malayi TAR-binding protein 0.0063 0.4174 0.4174
Loa Loa (eye worm) hypothetical protein 0.0054 0.3391 0.3391
Loa Loa (eye worm) RNA binding protein 0.0063 0.4174 0.4174
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4174 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4174 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet ChEMBL. No reference
IC50 (binding) > 10 uM Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet ChEMBL. No reference
Inhibition (functional) < 50 % Compound was evaluated for inhibition of TXA2 synthase by measuring collagen stimulated TXB2 production in the blood samples after 8 hr time at a dose of 0.05 mg/kg ChEMBL. No reference
Inhibition (functional) < 50 % Compound was evaluated for inhibition of TXA2 synthase by measuring collagen stimulated TXB2 production in the blood samples after 8 hr time at a dose of 0.05 mg/kg ChEMBL. No reference
Inhibition (functional) = 68 % Compound was evaluated for inhibition of TXA2 synthase by measuring collagen stimulated TXB2 production in the blood samples after 2 hr time at a dose of 0.05 mg/kg ChEMBL. No reference
Inhibition (functional) = 68 % Compound was evaluated for inhibition of TXA2 synthase by measuring collagen stimulated TXB2 production in the blood samples after 2 hr time at a dose of 0.05 mg/kg ChEMBL. No reference
Kd (functional) = 5 Thromboxane (TXA2) receptor antagonist activity using human platelet ChEMBL. No reference
pA2 (functional) = 5 Thromboxane (TXA2) receptor antagonist activity using human platelet ChEMBL. No reference
Ratio (functional) = 283 Compound was tested for plasma concentration ratio at 8 hr in conscious dogs at specified time intervals at a dose of 0.05 mg/kg. ChEMBL. No reference
Ratio (functional) = 587 Compound was tested for plasma concentration ratio at 2 hr in conscious dogs at specified time intervals at a dose of 0.05 mg/kg. 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

Bibliographic References

No literature references available for this target.

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