Detailed information for compound 42963

Basic information

Technical information
  • TDR Targets ID: 42963
  • Name: 3-[2-[[5-[4-[4-(4-hydroxyphenyl)butylcarbamoy l]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan -6-yl]methyl]phenyl]propanoic acid
  • MW: 518.601 | Formula: C30H34N2O6
  • H donors: 3 H acceptors: 5 LogP: 4.57 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCc1ccccc1CC1C2CCC(C1c1occ(n1)C(=O)NCCCCc1ccc(cc1)O)O2
  • InChi: 1S/C30H34N2O6/c33-22-11-8-19(9-12-22)5-3-4-16-31-29(36)24-18-37-30(32-24)28-23(25-13-14-26(28)38-25)17-21-7-2-1-6-20(21)10-15-27(34)35/h1-2,6-9,11-12,18,23,25-26,28,33H,3-5,10,13-17H2,(H,31,36)(H,34,35)
  • InChiKey: DXWKKRIUHITYAY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2-[[5-[4-[4-(4-hydroxyphenyl)butylcarbamoyl]oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-6-yl]methyl]phenyl]propanoic acid
  • 3-[2-[[5-[4-[[4-(4-hydroxyphenyl)butylamino]-oxomethyl]-2-oxazolyl]-7-oxabicyclo[2.2.1]heptan-6-yl]methyl]phenyl]propanoic acid
  • 3-[2-[[5-[4-[4-(4-hydroxyphenyl)butylcarbamoyl]oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-6-yl]methyl]phenyl]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A2 receptor 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
Echinococcus multilocularis thymidylate synthase 0.0457 0.2561 0.2561
Echinococcus granulosus epidermal growth factor receptor 0.0081 0.0215 0.0206
Echinococcus multilocularis dihydrofolate reductase 0.1649 1 1
Schistosoma mansoni tyrosine kinase 0.0081 0.021 0.0201
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1203 0.7215 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1203 0.7215 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1649 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1203 0.7215 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.1649 1 1
Echinococcus granulosus dihydrofolate reductase 0.1649 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0081 0.0215 0.0215
Trichomonas vaginalis conserved hypothetical protein 0.0218 0.1065 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0151 0.0653 0.0653
Brugia malayi thymidylate synthase 0.0457 0.2561 0.2554
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1649 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0151 0.0653 0.0644
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1203 0.7215 0.5
Schistosoma mansoni tyrosine kinase 0.0151 0.0653 0.0644
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0048 0.0009 0.0009
Schistosoma mansoni dihydrofolate reductase 0.1649 1 1
Onchocerca volvulus 0.0457 0.2561 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0081 0.0215 0.0206
Brugia malayi Dihydrofolate reductase 0.1649 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1649 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0457 0.2561 0.2554
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1203 0.7215 0.5
Schistosoma mansoni tyrosine kinase 0.0081 0.0215 0.0206
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0457 0.2561 0.1674
Echinococcus granulosus epidermal growth factor receptor 0.0151 0.0653 0.0644
Schistosoma mansoni tyrosine kinase 0.0081 0.0215 0.0206
Chlamydia trachomatis dihydrofolate reductase 0.1649 1 0.5
Loa Loa (eye worm) thymidylate synthase 0.0457 0.2561 0.2554
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1203 0.7215 0.5
Schistosoma mansoni tyrosine kinase 0.0081 0.021 0.0201
Schistosoma mansoni tyrosine kinase 0.0081 0.021 0.0201
Echinococcus multilocularis insulin receptor 0.0048 0.0009 0.0009
Loa Loa (eye worm) TK/EGFR protein kinase 0.0151 0.0653 0.0644
Brugia malayi hypothetical protein 0.0218 0.1065 0.1056
Echinococcus granulosus thymidylate synthase 0.0457 0.2561 0.2554

Activities

Activity type Activity value Assay description Source Reference
I50 (functional) = 12 nM Inhibitory activity against platelet aggregation, induced by arachidonic acid in human platelet rich plasma ChEMBL. 8496908
IC50 (functional) = 12 nM Inhibitory activity against platelet aggregation, induced by arachidonic acid in human platelet rich plasma ChEMBL. 8496908
Kd (binding) = 0.5 nM Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand ChEMBL. 8496908
Kd (binding) = 0.5 nM Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand ChEMBL. 8496908
logP (ADMET) = 1.49 Partition coefficient (logP) ChEMBL. 8496908

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8496908

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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