Detailed information for compound 17816

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 306.423 | Formula: C16H22N2O2S
  • H donors: 2 H acceptors: 4 LogP: 4.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nnc(s1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
  • InChi: 1S/C16H22N2O2S/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)
  • InChiKey: WWZRRRDQLCSEED-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cyclooxygenase Starlite/ChEMBL References
Mus musculus prostaglandin-endoperoxide synthase 2 Starlite/ChEMBL References
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References
Homo sapiens prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase) 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
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative 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
Echinococcus multilocularis arachidonate 5 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
Schistosoma mansoni lipoxygenase 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
Loa Loa (eye worm) animal heme peroxidase 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Brugia malayi Blistered cuticle protein 3 0.0159 1 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.7244 0.7244
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0159 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0159 1 0.5
Schistosoma mansoni peroxidasin 0.0159 1 1
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Echinococcus granulosus peroxidasin 0.0159 1 1
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0159 1 0.5
Schistosoma mansoni peroxidasin 0.0159 1 1
Onchocerca volvulus 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0159 1 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Onchocerca volvulus 0.0159 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0159 1 0.5
Onchocerca volvulus 0.0159 1 0.5
Onchocerca volvulus Peroxidasin homolog 0.0159 1 0.5
Onchocerca volvulus Peroxidase homolog 0.0159 1 0.5
Onchocerca volvulus Peroxidasin homolog 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Onchocerca volvulus Peroxidase homolog 0.0159 1 0.5
Brugia malayi Peroxidasin 0.0159 1 0.5
Onchocerca volvulus Dual oxidase homolog 0.0159 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Echinococcus multilocularis peroxidasin 0.0159 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0159 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 uM IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line ChEMBL. 10197960
IC50 (binding) = 0.24 uM IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line ChEMBL. 10197960
IC50 (binding) = 4.1 uM IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma ChEMBL. 10197960
IC50 (binding) = 4.1 uM IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma ChEMBL. 10197960
IC50 (functional) = 5.9 uM Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells ChEMBL. 8478906
IC50 (functional) = 5.9 uM Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells ChEMBL. 8478906
IC50 (binding) > 16 uM Inhibition of prostaglandin G/H synthase by measuring the reduction of prostaglandin F2alpha in intact basophilic rat leukemia cells ChEMBL. 8478906
IC50 (binding) > 16 uM Inhibition of prostaglandin G/H synthase by measuring the reduction of prostaglandin F2alpha in intact basophilic rat leukemia cells ChEMBL. 8478906
IC50 (binding) > 20 uM Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2) ChEMBL. 10197960
IC50 (binding) > 20 uM IC50 value against ovine Prostaglandin G/H synthase 1 ChEMBL. 10197960
IC50 (binding) > 20 uM Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2) ChEMBL. 10197960
IC50 (binding) > 20 uM IC50 value against ovine Prostaglandin G/H synthase 1 ChEMBL. 10197960
logP (ADMET) = 4 Partition coefficient (logP) ChEMBL. 8478906
pKa (ADMET) = 9 Association constant was determined ChEMBL. 8478906

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

2 literature references were collected for this gene.

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