Detailed information for compound 920611

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.831 | Formula: C17H15ClN2O2S
  • H donors: 1 H acceptors: 1 LogP: 5.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)Nc1scc(n1)c1ccc(cc1)Cl
  • InChi: 1S/C17H15ClN2O2S/c1-21-15-8-7-13(9-16(15)22-2)19-17-20-14(10-23-17)11-3-5-12(18)6-4-11/h3-10H,1-2H3,(H,19,20)
  • InChiKey: CETVTNJJWXYUIM-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 arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 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 mansoni 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 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 lipoxygenase 0.0142 0.0942 0.0942
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0597 1 1
Leishmania major hypothetical protein, conserved 0.0095 0 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0597 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.0942 0.0942
Toxoplasma gondii peptidase, M28 family protein 0.0095 0 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0095 0 0.5
Leishmania major glutaminyl cyclase, putative 0.0095 0 0.5
Schistosoma mansoni lipoxygenase 0.01 0.0089 0.0089
Trichomonas vaginalis conserved hypothetical protein 0.0095 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0095 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0095 0 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0597 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.0942 0.0942
Mycobacterium ulcerans hypothetical protein 0.0095 0 0.5
Toxoplasma gondii hypothetical protein 0.0095 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0095 0 0.5
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0095 0 0.5
Trypanosoma brucei glutaminyl cyclase, putative 0.0095 0 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.0597 1 1
Loa Loa (eye worm) hypothetical protein 0.0597 1 1
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0095 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0095 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0095 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of COX1 in human platelets using arachidonic acid as substrate assessed as residual activity at 50 uM preincubated for 15 mins before substrate addition measured after 10 mins ChEMBL. 25036790
Activity (binding) = 8.6 % Inhibition of COX2-mediated PGE2 formation in IL1beta/TNFalpha-stimulated human HeLa cells using arachidonic acid as substrate assessed as residual activity at 50 uM measured after 30 mins by ELISA ChEMBL. 25036790
Activity (binding) > 70 % Inhibition of 12-LO-mediated 12-HPETE formation in human platelets using arachidonic acid as substrate assessed as residual activity at 50 uM preincubated for 15 mins before substrate addition measured after 10 mins ChEMBL. 25036790
Activity (binding) > 70 % Inhibition of 15-LO1-mediated 15-HPETE formation in human eosinophil using arachidonic acid as substrate assessed as residual activity at 50 uM preincubated for 15 mins before substrate addition measured after 10 mins ChEMBL. 25036790
IC50 (binding) = 0.4 uM Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis ChEMBL. 25036790
IC50 (binding) = 5.8 uM Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins ChEMBL. 25036790
Inhibition (binding) Inhibition of human recombinant Sphk1 at 10 uM after 30 mins by ADP2 fluorescence intensity assay ChEMBL. 25150091
Inhibition (binding) Inhibition of human recombinant Sphk2 at 10 uM after 60 mins by ADP2 fluorescence intensity assay ChEMBL. 25150091

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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