Detailed information for compound 203692

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.469 | Formula: C20H24OS
  • H donors: 0 H acceptors: 0 LogP: 6.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1cc(/C=C\c2cccs2)cc2c1OCC2(C)C)(C)C
  • InChi: 1S/C20H24OS/c1-19(2,3)16-11-14(8-9-15-7-6-10-22-15)12-17-18(16)21-13-20(17,4)5/h6-12H,13H2,1-5H3/b9-8-
  • InChiKey: CVHYSZGLJBKYOG-HJWRWDBZSA-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 1 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL References
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL References
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482

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
Schistosoma mansoni dihydrofolate reductase 0.2765 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2765 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.2765 1 1
Schistosoma mansoni lipoxygenase 0.0142 0.0161 0.0161
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1057 0.3593 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1057 0.3593 0.5
Echinococcus granulosus dihydrofolate reductase 0.2765 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.2765 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1057 0.3593 0.5
Brugia malayi Dihydrofolate reductase 0.2765 1 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2765 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1057 0.3593 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1057 0.3593 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2765 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1057 0.3593 0.5
Chlamydia trachomatis dihydrofolate reductase 0.2765 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Comparative activity of the compound versus Dihydrodimethylbenzofurans in the CPE assay; +, indicates compound is orally active with an ED35 or ED50 /= 25% inhibition of paw swelling at a dose ChEMBL. 9719605
CPE index (functional) = 0.77 Inhibition of paw swelling relative to the tebufelone in rat. Value was reported as Carrageenan paw edema index ChEMBL. 9719605
IC50 (binding) = 0.02 uM Inhibitory activity against prostaglandin G/H synthase 1 (COX-1) ChEMBL. 9719605
IC50 (binding) = 0.02 uM Inhibitory activity against prostaglandin G/H synthase 1 (COX-1) ChEMBL. 9719605
IC50 (binding) = 0.035 uM Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 9719605
IC50 (binding) = 0.035 uM Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 9719605
IC50 (binding) = 6 uM Inhibition of 5-Lipoxygenase(5-LOX) ChEMBL. 9719605
IC50 (binding) = 6 uM Inhibition of 5-Lipoxygenase(5-LOX) ChEMBL. 9719605
Inhibition (functional) = 13 % Analgesic activity in phenylquinone-induced abdominal constriction assay (PAC) ChEMBL. 9719605

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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