Detailed information for compound 1835016

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.915 | Formula: C22H18ClN3O3S
  • H donors: 3 H acceptors: 4 LogP: 4.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1c(cccc1Cl)CNc1ccc(cc1)S(=O)(=O)Nc1cnc2c(c1)cccc2
  • InChi: 1S/C22H18ClN3O3S/c23-20-6-3-5-16(22(20)27)13-24-17-8-10-19(11-9-17)30(28,29)26-18-12-15-4-1-2-7-21(15)25-14-18/h1-12,14,24,26-27H,13H2
  • InChiKey: FVXPDIRXYCAXCF-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
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) cytochrome P450 family protein 0.0036 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.005 0.0032 0.0032
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0172 0.0172
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0032 0.0032
Brugia malayi Cytochrome P450 family protein 0.0036 0.0003 0.0003
Echinococcus multilocularis tumor protein p63 0.034 0.0614 0.0552
Loa Loa (eye worm) hypothetical protein 0.005 0.0031 0.0031
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0172 0.0172
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1914 0.3781 0.5
Brugia malayi MH2 domain containing protein 0.012 0.0172 0.0172
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0032 0.0032
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1914 0.3781 0.5
Schistosoma mansoni lipoxygenase 0.0067 0.0065 0.0065
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0031 0.0031
Echinococcus granulosus tumor protein p63 0.034 0.0614 0.0552
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1914 0.3781 0.5
Onchocerca volvulus 0.005 0.0031 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1914 0.3781 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0032 0.0032
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1914 0.3781 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1914 0.3781 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.3 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) = 58 % 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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