Detailed information for compound 54280

Basic information

Technical information
  • TDR Targets ID: 54280
  • Name: 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)me thyl]-5-(pyridin-3-ylmethoxy)indol-2-yl]-2,2- dimethylpropanoic acid
  • MW: 537.113 | Formula: C30H33ClN2O3S
  • H donors: 1 H acceptors: 3 LogP: 6.84 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)OCc1cccnc1)SC(C)(C)C
  • InChi: 1S/C30H33ClN2O3S/c1-29(2,3)37-27-24-15-23(36-19-21-7-6-14-32-17-21)12-13-25(24)33(18-20-8-10-22(31)11-9-20)26(27)16-30(4,5)28(34)35/h6-15,17H,16,18-19H2,1-5H3,(H,34,35)
  • InChiKey: WWCSZUZAGBMLQG-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3-pyridylmethoxy)indol-2-yl]-2,2-dimethyl-propanoic acid
  • 3-[3-(tert-butylthio)-1-[(4-chlorophenyl)methyl]-5-(3-pyridylmethoxy)-2-indolyl]-2,2-dimethylpropanoic acid
  • 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-3-ylmethoxy)indol-2-yl]-2,2-dimethyl-propanoic acid
  • 3-[3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(3-pyridylmethoxy)indol-2-yl]-2,2-dimethyl-propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase No references
Homo sapiens arachidonate 5-lipoxygenase-activating protein 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 IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing 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 mansoni 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

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 1 1
Schistosoma mansoni lipoxygenase 0.0142 1 1
Toxoplasma gondii MAPEG family protein 0.0135 0.8299 0.5
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0135 0.8299 0.8299
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 0.8299 0.8299

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8 nM In vitro inhibition of LTB4 biosynthesis in Ca++ ionophore activated human polymorphonuclear(HPMN) leukocytes. ChEMBL. 10476875
IC50 (functional) = 8 nM In vitro inhibition of LTB4 biosynthesis in Ca++ ionophore activated human polymorphonuclear(HPMN) leukocytes. ChEMBL. 10476875
IC50 (binding) = 59 nM Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]-L-691,831 as radioligand. ChEMBL. 10476875
IC50 (binding) = 59 nM Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]-L-691,831 as radioligand. ChEMBL. 10476875
IC50 (functional) > 3000 nM The drug dependent inhibition of LTB4 biosynthesis in human whole blood (HWB) activated with the ionophore A-23,187 ChEMBL. 10476875
IC50 (functional) > 3000 nM The drug dependent inhibition of LTB4 biosynthesis in human whole blood (HWB) activated with the ionophore A-23,187 ChEMBL. 10476875
IC50 (functional) = 1.09 uM Human whole blood was stimulated with calcium ionophore (A23187) and LTB 4 measured by enzyme immunoassay ChEMBL. No reference
IC50 (functional) = 1.09 uM Human whole blood was stimulated with calcium ionophore (A23187) and LTB 4 measured by enzyme immunoassay ChEMBL. No reference
IC50 (functional) = 17 uM Inhibition of calcium ionophore (A23187) stimulated LTB4 formation in human neutrophils ChEMBL. No reference
IC50 (functional) = 17 uM Inhibition of calcium ionophore (A23187) stimulated LTB4 formation in human neutrophils ChEMBL. No reference
Inhibition (functional) = 4 % Compound was tested in vivo against rat anaphylaxis in the peritoneal cavity at concentration of 100 micromol/kg ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10476875

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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