Detailed information for compound 280852

Basic information

Technical information
  • TDR Targets ID: 280852
  • Name: 3-butyl-1-(2,3-dihydro-1,4-benzodioxin-2-ylme thyl)-1-hydroxyurea
  • MW: 280.32 | Formula: C14H20N2O4
  • H donors: 2 H acceptors: 2 LogP: 1.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNC(=O)N(CC1COc2c(O1)cccc2)O
  • InChi: 1S/C14H20N2O4/c1-2-3-8-15-14(17)16(18)9-11-10-19-12-6-4-5-7-13(12)20-11/h4-7,11,18H,2-3,8-10H2,1H3,(H,15,17)
  • InChiKey: BTQDLAQHYRQCKC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-butyl-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-hydroxy-urea

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 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
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 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
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
Brugia malayi Protein kinase domain containing protein 0.0128 0.1071 0.1071
Brugia malayi Protein kinase domain containing protein 0.0071 0.0193 0.0193
Echinococcus multilocularis insulin receptor 0.0128 0.1071 0.1071
Trichomonas vaginalis cdc25b, putative 0.0712 1 0.5
Schistosoma mansoni tyrosine kinase 0.0128 0.1071 0.1071
Onchocerca volvulus 0.0712 1 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0128 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0712 1 1
Brugia malayi Rhodanese-like domain containing protein 0.0712 1 1
Onchocerca volvulus 0.0712 1 0.5
Schistosoma mansoni tyrosine kinase 0.0128 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0656 0.9149 0.9149
Onchocerca volvulus 0.0712 1 0.5
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0712 1 0.5
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0712 1 0.5
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0712 1 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0177 0.0177
Trichomonas vaginalis cdc25b, putative 0.0712 1 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.1285 0.1285
Entamoeba histolytica rodhanase-like domain containing protein 0.0712 1 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0128 0.1071 0.1071
Schistosoma mansoni lipoxygenase 0.0142 0.1285 0.1285
Schistosoma mansoni m-phase inducer phosphatase(cdc25) 0.0712 1 1
Entamoeba histolytica rodhanase-like domain containing protein 0.0712 1 0.5
Schistosoma mansoni lipoxygenase 0.01 0.063 0.063
Entamoeba histolytica rodhanase-like domain containing protein 0.0712 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0712 1 1
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0712 1 0.5
Echinococcus granulosus insulin receptor 0.0128 0.1071 0.1071
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0712 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0656 0.9149 0.9149
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0128 0.1071 0.1071
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.1285 0.1285
Echinococcus granulosus m phase inducer phosphatasecdc25 0.0712 1 1
Echinococcus multilocularis m phase inducer phosphatase(cdc25) 0.0712 1 1
Trichomonas vaginalis cdc25c, putative 0.0712 1 0.5
Onchocerca volvulus 0.0712 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Duration of action (ADMET) = 0.7 hr Duration of action was defined as the period of time from maximum inhibition of A-23,187-stimulated LTB4 formation to the time where 50% of maximum inhibition is reached ChEMBL. 7837242
IC50 (binding) = 1.2 uM In vitro 5-lipoxygenase inhibitory activity against A-23,187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes ChEMBL. 7837242
IC50 (binding) = 1.2 uM In vitro 5-lipoxygenase inhibitory activity against A-23,187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes ChEMBL. 7837242
IC50 (binding) = 1.4 uM In vitro 5-lipoxygenase inhibitory activity against A-23,187-stimulated conversion of [14C]-AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes ChEMBL. 7837242
IC50 (binding) = 1.4 uM In vitro 5-lipoxygenase inhibitory activity against A-23,187-stimulated conversion of [14C]-AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes ChEMBL. 7837242
Inhibition (functional) = 0 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 6.0h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 0 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 6.0h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 12 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 3.0h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 12 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 3.0h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 45 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 1.0h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 45 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 1.0h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 64 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 0.5h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 64 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 0.5h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 100 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 0.08h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 100 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 0.25h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 100 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 0.08h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242
Inhibition (functional) = 100 % Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23,187-stimulated LTB4 production in dog blood at 0.25h, following intravenous administration of the compound at the dose of 1.0 mg/kg ChEMBL. 7837242

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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