Detailed information for compound 1834243

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.507 | Formula: C24H22N2O4S
  • H donors: 3 H acceptors: 3 LogP: 4.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1O)CNc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)cccc2
  • InChi: 1S/C24H22N2O4S/c1-30-23-8-4-7-19(24(23)27)16-25-20-11-13-22(14-12-20)31(28,29)26-21-10-9-17-5-2-3-6-18(17)15-21/h2-15,25-27H,16H2,1H3
  • InChiKey: SKRVAOJKHGQPBH-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 12-lipoxygenase 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 12-lipoxygenase 663 aa 662 aa 22.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) TK protein kinase 0.0109 0.1755 0.1755
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0325 0.5845 0.5778
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0158 0.0158
Brugia malayi Immunoglobulin I-set domain containing protein 0.0109 0.1755 0.1622
Schistosoma mansoni polycystin 1-related 0.0024 0.0158 0.0158
Schistosoma mansoni rab6-interacting 0.0024 0.0158 0.0158
Schistosoma mansoni carbonic anhydrase 0.0325 0.5845 0.5845
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0158 0.0158
Schistosoma mansoni carbonic anhydrase-related 0.0325 0.5845 0.5845
Echinococcus multilocularis carbonic anhydrase 0.0325 0.5845 0.5845
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0105 0.1695 0.1695
Loa Loa (eye worm) hypothetical protein 0.0325 0.5845 0.5845
Schistosoma mansoni lipoxygenase 0.0024 0.0158 0.0158
Echinococcus granulosus carbonic anhydrase 0.0325 0.5845 0.5845
Schistosoma mansoni loxhd1 0.0024 0.0158 0.0158
Onchocerca volvulus 0.0024 0.0158 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0325 0.5845 0.5778
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0325 0.5845 0.5845
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0325 0.5845 0.5778
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0325 0.5845 0.5778
Schistosoma mansoni hypothetical protein 0.0024 0.0158 0.0158
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0158 0.0158
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0105 0.1695 0.1695
Onchocerca volvulus 0.0024 0.0158 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0158 0.0158
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0325 0.5845 0.5778
Echinococcus granulosus fibroblast growth factor receptor 4 0.0105 0.1695 0.1695
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0366 0.6601 0.6601
Echinococcus granulosus carbonic anhydrase 0.0325 0.5845 0.5845
Echinococcus granulosus carbonic anhydrase 0.0325 0.5845 0.5845
Schistosoma mansoni carbonic anhydrase-related 0.0325 0.5845 0.5845
Echinococcus multilocularis RUN 0.0024 0.0158 0.0158
Schistosoma mansoni hypothetical protein 0.0325 0.5845 0.5845
Echinococcus granulosus RUN 0.0024 0.0158 0.0158
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.0966 0.0966
Toxoplasma gondii hypothetical protein 0.0325 0.5845 0.5
Schistosoma mansoni tyrosine kinase 0.0105 0.1695 0.1695
Echinococcus multilocularis carbonic anhydrase 0.0325 0.5845 0.5845
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0.0158 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.0366 0.6601 0.6601
Schistosoma mansoni lipoxygenase 0.0067 0.0966 0.0966
Schistosoma mansoni carbonic anhydrase-related 0.0325 0.5845 0.5845
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.0366 0.6601 0.6601
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0158 0.0158
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0158 0.0158
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.0366 0.6601 0.6601
Echinococcus multilocularis carbonic anhydrase 0.0325 0.5845 0.5845
Plasmodium falciparum carbonic anhydrase 0.0325 0.5845 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0325 0.5845 0.5845
Loa Loa (eye worm) hypothetical protein 0.0024 0.0158 0.0158
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.0966 0.0966
Loa Loa (eye worm) hypothetical protein 0.0325 0.5845 0.5845
Schistosoma mansoni rab6-interacting 0.0024 0.0158 0.0158
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0105 0.1695 0.1695
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II 0.0366 0.6601 0.6546

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.33 uM Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis ChEMBL. 24393039
Inhibition (binding) = 54 % Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate at 25 uM by UV-vis spectrophotometric analysis relative to control ChEMBL. 24393039

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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