Detailed information for compound 32556

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.917 | Formula: C25H25ClO3
  • H donors: 1 H acceptors: 1 LogP: 6.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CCC1Cc2c(O1)cc(c(c2)O)CCCOc1ccccc1
  • InChi: 1S/C25H25ClO3/c26-21-11-8-18(9-12-21)10-13-23-15-20-16-24(27)19(17-25(20)29-23)5-4-14-28-22-6-2-1-3-7-22/h1-3,6-9,11-12,16-17,23,27H,4-5,10,13-15H2
  • InChiKey: KHBILIXKFVEGLK-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
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing 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 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
Schistosoma mansoni lipoxygenase 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
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0578 0.3668 0.3668
Echinococcus multilocularis Niemann Pick C1 protein 0.0578 0.3668 0.3453
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1405 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1405 1 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1405 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1405 1 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1405 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0659 0.4286 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0659 0.4286 0.5
Echinococcus multilocularis protein dispatched 1 0.0578 0.3668 0.3453
Schistosoma mansoni lipoxygenase 0.0142 0.0328 0.0328
Loa Loa (eye worm) hypothetical protein 0.1405 1 1
Echinococcus multilocularis protein patched 0.0578 0.3668 0.3453
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1405 1 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1405 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0659 0.4286 1
Schistosoma mansoni patched 1 0.0578 0.3668 0.3668
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1405 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0659 0.4286 1
Echinococcus granulosus Protein patched homolog 1 0.0578 0.3668 0.3453
Echinococcus granulosus Niemann Pick C1 protein 0.0578 0.3668 0.3453
Echinococcus granulosus sterol regulatory element binding protein 0.0578 0.3668 0.3453
Echinococcus multilocularis sterol regulatory element binding protein 0.0578 0.3668 0.3453

Activities

Activity type Activity value Assay description Source Reference
Bioavailabiility (ADMET) = 6 % Measure of AUCpo/AUCiv x 100% of the parent compound before (free) and after (total) beta-glucuronidase treatment; total 27% ChEMBL. 1313879
ED50 (functional) = 0.07 mg kg-1 Effective dose of the compound was tested against antigen induced dyspnea in hyperactive inbred rat at a dose of 0.5 mg/kg ChEMBL. 1313879
Formation (functional) = 2.8 % Effect on methemoglobin formation in canine venous blood containing heparin ChEMBL. 1313879
IC50 (binding) = 41 nM Inhibitiory activity against Leukotriene B4 receptor in human PMN ChEMBL. 1313879
IC50 (binding) = 51 nM Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase. ChEMBL. 1313879
IC50 (binding) = 51 nM Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase. ChEMBL. 1313879
Inhibition (functional) = 56 % Percentage inhibition of the compound was tested against antigen induced dyspnea in hyperactive inbred rat at a dose of 1.5 mg/kg ChEMBL. 1313879
Inhibition (functional) = 61 % Percentage inhibition of the compound was tested against antigen induced dyspnea in hyperactive inbred rat at a dose of 0.05 mg/kg ChEMBL. 1313879
Inhibition (functional) = 66 % Percentage inhibition of the compound was tested against antigen induced dyspnea in hyperactive inbred rat at a dose of 0.15 mg/kg ChEMBL. 1313879
Plasma level (ADMET) = 0.3 uM Peak concentration of drug in rat plasma after oral dosing at 20 mg/kg. Concentration of parent compound was measured before (free) and after (total) beta-glucuronidase treatment; total 3.1 uM ChEMBL. 1313879

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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