Detailed information for compound 1827401

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.014 | Formula: C22H22ClF3N4O2S2
  • H donors: 2 H acceptors: 5 LogP: 8.3 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCC(C(=O)O)Sc1nc(cc(n1)Cl)Nc1scc(n1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C22H22ClF3N4O2S2/c1-2-3-4-5-6-16(19(31)32)34-21-28-17(23)11-18(30-21)29-20-27-15(12-33-20)13-7-9-14(10-8-13)22(24,25)26/h7-12,16H,2-6H2,1H3,(H,31,32)(H,27,28,29,30)
  • InChiKey: SBEGOPYNOFEYQY-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
Homo sapiens prostaglandin E synthase 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 mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member Get druggable targets OG5_131112 All targets in OG5_131112
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00799 glutathione S-transferase [EC2.5.1.18], putative Get druggable targets OG5_131112 All targets in OG5_131112
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative 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
Schistosoma japonicum ko:K00799 glutathione S-transferase [EC2.5.1.18], putative Get druggable targets OG5_131112 All targets in OG5_131112

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 granulosus Transglutaminase 0.1001 1 1
Schistosoma mansoni lipoxygenase 0.0142 0.0476 0.0476
Mycobacterium tuberculosis Hypothetical protein 0.1001 1 0.5
Giardia lamblia Hypothetical protein 0.1001 1 0.5
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.059 0.5438 0.5438
Giardia lamblia Transglutaminase/protease, putative 0.1001 1 0.5
Mycobacterium ulcerans hypothetical protein 0.1001 1 0.5
Schistosoma mansoni hypothetical protein 0.1001 1 1
Mycobacterium leprae Conserved hypothetical protein 0.1001 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.1001 1 0.5
Mycobacterium tuberculosis Long conserved protein 0.1001 1 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.1001 1 0.5
Mycobacterium leprae Conserved hypothetical protein 0.1001 1 0.5
Mycobacterium ulcerans hypothetical protein 0.1001 1 0.5
Mycobacterium tuberculosis Conserved protein 0.1001 1 0.5
Mycobacterium ulcerans transglutaminase family protein 0.1001 1 0.5
Echinococcus multilocularis Transglutaminase 0.1001 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.0476 0.0084
Mycobacterium tuberculosis Conserved hypothetical protein 0.1001 1 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.0476 0.0084
Onchocerca volvulus 0.1001 1 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.1001 1 0.5
Toxoplasma gondii MAPEG family protein 0.0135 0.0395 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 0.0395 0.0395

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis ChEMBL. 24171493
IC50 (binding) = 0.6 uM Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis ChEMBL. 24171493
IC50 (binding) = 1.2 uM Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated 5 to 10 mins prior to substrate addition measured after 10 mins by HPLC analysis ChEMBL. 24171493

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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