Detailed information for compound 176084

Basic information

Technical information
  • TDR Targets ID: 176084
  • Name: [4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1 -yl)ethenyl]phenyl]methanol
  • MW: 330.463 | Formula: C24H26O
  • H donors: 1 H acceptors: 1 LogP: 6.15 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc(cc1)/C=C/c1cc(c2c1c(C)ccc(c2)C(C)C)C
  • InChi: 1S/C24H26O/c1-16(2)21-11-5-17(3)24-22(13-18(4)23(24)14-21)12-10-19-6-8-20(15-25)9-7-19/h5-14,16,25H,15H2,1-4H3/b12-10+
  • InChiKey: AUYFTJKFJWHZPT-ZRDIBKRKSA-N  

Network

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Synonyms

  • [4-[(E)-2-(5-isopropyl-3,8-dimethyl-azulen-1-yl)vinyl]phenyl]methanol
  • [4-[(E)-2-(5-isopropyl-3,8-dimethyl-1-azulenyl)vinyl]phenyl]methanol
  • [4-[(E)-2-(3,8-dimethyl-5-propan-2-yl-azulen-1-yl)ethenyl]phenyl]methanol

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
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0019 0 0.5
Schistosoma mansoni alcohol dehydrogenase 0.0154 0.4414 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0019 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0019 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0019 0 0.5
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0154 0.4414 1
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.0154 0.4414 1
Leishmania major zinc binding dehydrogenase-like protein 0.0019 0 0.5
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0154 0.4414 1
Leishmania major oxidoreductase, putative 0.0019 0 0.5
Onchocerca volvulus Putative alcohol dehydrogenase 0.0154 0.4414 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0019 0 0.5
Leishmania major d-xylulose reductase, putative 0.0019 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.0019 0 0.5
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.0019 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0019 0 0.5
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.0019 0 0.5
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0135 0.3801 0.8612
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0019 0 0.5
Trypanosoma brucei oxidoreductase, putative 0.0019 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0019 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 0.0135 0.3801 0.8612
Brugia malayi Alcohol dehydrogenase class III 0.0154 0.4414 1
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.0154 0.4414 1
Leishmania major quinone oxidoreductase, putative 0.0019 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.0019 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0019 0 0.5
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0154 0.4414 1
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0154 0.4414 1
Trypanosoma cruzi oxidoreductase, putative 0.0019 0 0.5
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.0154 0.4414 1
Leishmania major oxidoreductase-like protein 0.0019 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0019 0 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0324 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0019 0 0.5
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.0154 0.4414 1
Trypanosoma brucei oxidoreductase, putative 0.0019 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0154 0.4414 1

Activities

Activity type Activity value Assay description Source Reference
Communicating cells (functional) = 4.9 Tested for anticancer activity by measuring the number of communicating cells using gap junctional communication assay at 10e-6 M ChEMBL. 8230100
Control (functional) = 84 % Tested for toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-6 M ChEMBL. 8230100
Control (functional) = 84 % Tested for toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-6 M ChEMBL. 8230100
Control (functional) = 95 % The compound was tested for inhibition of neoplastic transformation,at a concentration of 10e-10 M ChEMBL. 8230100
Control (functional) = 95 % The compound was tested for inhibition of neoplastic transformation,at a concentration of 10e-10 M ChEMBL. 8230100
Control (functional) = 104 % Inhibition of neoplastic transformation at a concentration of 10e-6 M ChEMBL. 8230100
Control (functional) = 104 % Inhibition of neoplastic transformation at a concentration of 10e-6 M ChEMBL. 8230100
Control (functional) = 110 % Inhibition of neoplastic transformation at a concentration of 10e-8 M ChEMBL. 8230100
Control (functional) = 110 % Inhibition of neoplastic transformation at a concentration of 10e-8 M ChEMBL. 8230100
Control (functional) = 129 % Toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-10 M ChEMBL. 8230100
Control (functional) = 129 % Toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-10 M ChEMBL. 8230100
Control (functional) = 138 % Tested for toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-8 M ChEMBL. 8230100
Control (functional) = 138 % Tested for toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-8 M ChEMBL. 8230100
Foci/dish (functional) = 1 Tested for inhibition of neoplastic transformation by measuring the transformed foci per dish at 10e-10 M ChEMBL. 8230100
Foci/dish (functional) = 1.09 Inhibition of neoplastic transformation was measured by measuring the transformed foci per dish at 10e-6 M ChEMBL. 8230100
Foci/dish (functional) = 1.16 Tested for inhibition of neoplastic transformation by measuring the transformed foci per dish at 10e-8 M ChEMBL. 8230100

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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