Detailed information for compound 1467595

Basic information

Technical information
  • TDR Targets ID: 1467595
  • Name: diprop-2-enyl 4-hydroxy-2-(4-methoxyphenyl)-4 -methyl-6-oxocyclohexane-1,3-dicarboxylate
  • MW: 402.438 | Formula: C22H26O7
  • H donors: 1 H acceptors: 4 LogP: 2.79 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOC(=O)C1C(=O)CC(C(C1c1ccc(cc1)OC)C(=O)OCC=C)(C)O
  • InChi: 1S/C22H26O7/c1-5-11-28-20(24)18-16(23)13-22(3,26)19(21(25)29-12-6-2)17(18)14-7-9-15(27-4)10-8-14/h5-10,17-19,26H,1-2,11-13H2,3-4H3
  • InChiKey: DBYOIXJDEDKIPS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • diallyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-cyclohexane-1,3-dicarboxylate
  • 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylic acid diallyl ester
  • 4-hydroxy-6-keto-2-(4-methoxyphenyl)-4-methyl-cyclohexane-1,3-dicarboxylic acid diallyl ester
  • diprop-2-enyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-cyclohexane-1,3-dicarboxylate
  • MLS000085569
  • SMR000020504
  • diallyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Trypanosoma brucei Aminopeptidase M1, putative 0.0113 0.0411 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0786 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0113 0.0411 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.4617 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0113 0.0411 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0113 0.0411 0.5
Echinococcus granulosus integrin alpha 3 0.0117 0.0468 0.0135
Loa Loa (eye worm) hypothetical protein 0.0116 0.0446 0.0446
Brugia malayi Integrin alpha pat-2 precursor 0.0153 0.0977 0.059
Schistosoma mansoni integrin alpha 0.0153 0.0977 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0113 0.0411 0.5
Onchocerca volvulus 0.0384 0.428 1
Brugia malayi follicle stimulating hormone receptor 0.028 0.2786 0.2477
Loa Loa (eye worm) hypothetical protein 0.012 0.0509 0.0509
Echinococcus granulosus muscleblind protein 0.018 0.137 0.228
Entamoeba histolytica aminopeptidase, putative 0.0113 0.0411 0.5
Loa Loa (eye worm) hypothetical protein 0.0271 0.2666 0.2666
Loa Loa (eye worm) peptidase family M1 containing protein 0.0311 0.3234 0.3234
Loa Loa (eye worm) hypothetical protein 0.018 0.137 0.137
Loa Loa (eye worm) hypothetical protein 0.018 0.137 0.137
Loa Loa (eye worm) aminopeptidase N 0.0113 0.0411 0.0411
Loa Loa (eye worm) hypothetical protein 0.0345 0.3713 0.3713
Echinococcus granulosus tumor protein p63 0.0408 0.4617 1
Brugia malayi Peptidase family M1 containing protein 0.0384 0.428 0.4034
Echinococcus granulosus aminopeptidase N 0.0384 0.428 0.9199
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0113 0.0411 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2759 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0113 0.0411 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.137 0.228
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0113 0.0411 0.5
Echinococcus multilocularis integrin alpha 3 0.0117 0.0468 0.0135
Echinococcus multilocularis aminopeptidase N 0.0384 0.428 0.9199
Loa Loa (eye worm) integrin alpha pat-2 0.0236 0.2157 0.2157
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0116 0.0446 0.0036
Mycobacterium ulcerans aminopeptidase N PepN 0.0113 0.0411 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.2786 0.2786
Echinococcus multilocularis muscleblind protein 1 0.018 0.137 0.228
Brugia malayi Muscleblind-like protein 0.018 0.137 0.1
Trypanosoma brucei Aminopeptidase M1, putative 0.0113 0.0411 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0113 0.0411 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0586 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (binding) 1.7783 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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