Detailed information for compound 920699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.324 | Formula: C15H11FN2OS
  • H donors: 2 H acceptors: 2 LogP: 4.24 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)c1csc(n1)Nc1ccc(cc1)F
  • InChi: 1S/C15H11FN2OS/c16-11-3-5-12(6-4-11)17-15-18-14(9-20-15)10-1-7-13(19)8-2-10/h1-9,19H,(H,17,18)
  • InChiKey: AOMXAQIBMNYTCK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing 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
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 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
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.546 0.546
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0156 0.0156
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.546 0.546
Schistosoma mansoni loxhd1 0.0024 0.0156 0.0286
Schistosoma mansoni rab6-interacting 0.0024 0.0156 0.0286
Schistosoma mansoni rab6-interacting 0.0024 0.0156 0.0286
Loa Loa (eye worm) hypothetical protein 0.0024 0.0156 0.0156
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0156 0.0156
Brugia malayi Doublecortin family protein 0.0024 0.0156 0.0156
Loa Loa (eye worm) hypothetical protein 0.0024 0.0156 0.0156
Echinococcus granulosus tyrosine protein kinase 0.0244 1 1
Onchocerca volvulus 0.0024 0.0156 0.5
Schistosoma mansoni polycystin 1-related 0.0024 0.0156 0.0286
Echinococcus multilocularis tyrosine protein kinase 0.0244 1 1
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0.0156 0.5
Schistosoma mansoni hypothetical protein 0.0024 0.0156 0.0286
Brugia malayi hypothetical protein 0.0024 0.0156 0.0156
Loa Loa (eye worm) TK protein kinase 0.0244 1 1
Brugia malayi hypothetical protein 0.0024 0.0156 0.0156
Schistosoma mansoni lipoxygenase 0.01 0.3543 0.649
Loa Loa (eye worm) hypothetical protein 0.0241 0.9873 0.9873
Schistosoma mansoni lipoxygenase 0.0142 0.546 1
Echinococcus granulosus RUN 0.0024 0.0156 0.0156
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0156 0.0156
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0156 0.0156
Echinococcus multilocularis RUN 0.0024 0.0156 0.0156
Onchocerca volvulus 0.0024 0.0156 0.5
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0156 0.0156
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0156 0.0156
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.0156 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0156 0.0156

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 2.1 % 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) = 2.1 % 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) = 4.2 % 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) = 53.7 % 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) = 0.6 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) = 3.5 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.