Detailed information for compound 20649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.461 | Formula: C21H22O5S
  • H donors: 1 H acceptors: 4 LogP: 3.03 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OC(C(=C1c1ccc(cc1)C(C)C)c1ccc(cc1)S(=O)(=O)C)(C)O
  • InChi: 1S/C21H22O5S/c1-13(2)14-5-7-15(8-6-14)18-19(21(3,23)26-20(18)22)16-9-11-17(12-10-16)27(4,24)25/h5-13,23H,1-4H3
  • InChiKey: ILRGQKBXWMOPOJ-UHFFFAOYSA-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 prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) 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
Brugia malayi Dihydrofolate reductase 0.0597 0.4911 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0936 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0597 0.4911 1
Echinococcus multilocularis dihydrofolate reductase 0.0597 0.4911 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0597 0.4911 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0566 0.4445 0.9052
Chlamydia trachomatis dihydrofolate reductase 0.0597 0.4911 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0597 0.4911 1
Loa Loa (eye worm) dihydrofolate reductase 0.0597 0.4911 1
Onchocerca volvulus 0.0566 0.4445 0.5
Brugia malayi thymidylate synthase 0.0566 0.4445 0.9052
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0936 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.0597 0.4911 1
Brugia malayi dihydrofolate reductase family protein 0.0597 0.4911 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0936 1 0.5
Echinococcus granulosus dihydrofolate reductase 0.0597 0.4911 1
Trichomonas vaginalis conserved hypothetical protein 0.0269 0 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0936 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0936 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.41 uM Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells. ChEMBL. 12643942
IC50 (binding) = 0.41 uM Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells. ChEMBL. 12643942
IC50 (binding) = 4.3 uM Inhibitory concentration of the compound was measured against Prostaglandin G/H synthase 2 in human whole blood ChEMBL. 12643942
IC50 (binding) = 4.3 uM Inhibitory concentration of the compound was measured against Prostaglandin G/H synthase 2 in human whole blood ChEMBL. 12643942
IC50 (binding) > 100 uM Inhibitory concentration of the compound was measured against Prostaglandin G/H synthase 1 in human whole blood ChEMBL. 12643942
IC50 (binding) > 100 uM Inhibitory concentration of the compound was measured against Prostaglandin G/H synthase 1 in human whole blood ChEMBL. 12643942
IC50 (binding) > 300 uM Inhibitory concentration of the compound was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay ChEMBL. 12643942
IC50 (binding) > 300 uM Inhibitory concentration of the compound was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay ChEMBL. 12643942

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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