Detailed information for compound 19150

Basic information

Technical information
  • TDR Targets ID: 19150
  • Name: 6-bromododecane-1,12-diol
  • MW: 281.23 | Formula: C12H25BrO2
  • H donors: 2 H acceptors: 2 LogP: 3.08 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCCCCC(CCCCCO)Br
  • InChi: 1S/C12H25BrO2/c13-12(9-5-3-7-11-15)8-4-1-2-6-10-14/h12,14-15H,1-11H2
  • InChiKey: AEAUTVJBBBDXIV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 cytochrome P450 reductase 0.0077 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 0 0.5
Chlamydia trachomatis sulfite reductase 0.0047 0.5656 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0077 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0077 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0047 0.5656 0.5656
Giardia lamblia Nitric oxide synthase, inducible 0.0068 0.8709 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0068 0.8709 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0029 0.2988 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0077 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0077 1 1
Leishmania major cytochrome P450 reductase, putative 0.0068 0.8709 0.8159
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0077 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0029 0.2988 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0047 0.5656 0.5656
Brugia malayi FAD binding domain containing protein 0.0077 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0077 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0077 1 0.5
Treponema pallidum flavodoxin 0.0029 0.2988 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0009 0 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0077 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0077 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0039 0.4366 0.4366
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0077 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 0 0.5
Loa Loa (eye worm) flavodoxin family protein 0.0029 0.2988 0.2988
Entamoeba histolytica type A flavoprotein, putative 0.0029 0.2988 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0077 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0077 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0038 0.4279 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0077 1 1
Brugia malayi flavodoxin family protein 0.0029 0.2988 0.2988
Leishmania major p450 reductase, putative 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0077 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0038 0.4279 0.4279
Entamoeba histolytica type A flavoprotein, putative 0.0029 0.2988 0.5
Trypanosoma cruzi p450 reductase, putative 0.0077 1 1
Echinococcus granulosus methionine synthase reductase 0.0047 0.5656 0.5656
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0077 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0077 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0038 0.4279 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0029 0.2988 0.5
Brugia malayi FAD binding domain containing protein 0.0047 0.5656 0.5656
Giardia lamblia Hypothetical protein 0.0068 0.8709 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0077 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0068 0.8709 0.8159
Onchocerca volvulus 0.0009 0 0.5
Echinococcus multilocularis methionine synthase reductase 0.0047 0.5656 0.5656

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 29.2 uM Concentration which inhibits luciferase activity by 50% when the luciferon concentration is at its Km ChEMBL. 8421276
EC50 (functional) = 97 uM Concentration which anesthetizes 50% of a population of Rana temporaria tadpoles at 20 degrees centigrade ChEMBL. 8421276
Khd = 0.32 Headecane/water partition coefficient expressed as the equilibrium ratio of the molar concentratiom of the compound in n-hexadecane to that in the buffer ChEMBL. 8421276
Ki (binding) = 14.6 uM Inhibition constant of the compound for firefly luciferase was evaluated ChEMBL. 8421276
S = 2260 uM Aqueous solubility in 25 mM N-glycylglycine and 10 mM MgSO4 (pH 7.8) ChEMBL. 8421276

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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