Detailed information for compound 538488

Basic information

Technical information
  • TDR Targets ID: 538488
  • Name: [2-hydroxy-3-[4-[1-[4-[2-hydroxy-3-(2-methylp rop-2-enoyloxy)propoxy]phenyl]-1-methyl-ethyl ]phenoxy]propyl] 2-methylprop-2-enoate
  • MW: 512.591 | Formula: C29H36O8
  • H donors: 2 H acceptors: 4 LogP: 5.13 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C
  • InChi: 1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3
  • InChiKey: AMFGWXWBFGVCKG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-methyl-2-propenoic acid [2-hydroxy-3-[4-[1-[4-[2-hydroxy-3-(2-methyl-1-oxoallyloxy)propoxy]phenyl]-1-methylethyl]phenoxy]propyl] ester
  • [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
  • 2-methylacrylic acid [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-methacryloyloxy-propoxy)phenyl]-1-methyl-ethyl]phenoxy]propyl] ester
  • Bisphenol A-Glycidyl Methacrylate
  • 2-methylprop-2-enoic acid [2-hydroxy-3-[4-[1-[4-[2-hydroxy-3-(2-methyl-1-oxoprop-2-enoxy)propoxy]phenyl]-1-methylethyl]phenoxy]propyl] ester
  • 108074-17-5
  • 124872-97-5
  • 125336-80-3
  • 12704-74-4
  • 143001-02-9
  • 149095-54-5
  • 1565-94-2
  • 178935-23-4
  • 185226-82-8
  • 210708-90-0
  • 21078-90-0
  • 30757-19-8
  • 39434-39-4
  • 83382-93-8
  • 88542-28-3
  • Bisphenol A-diglycidyl-dimethyl acrylate
  • Bisphenol(a)glycidylmethacrylate
  • EINECS 216-367-7
  • Nupol 1629
  • Nupol 46-4005
  • 2,2-Bis[4-(2-hydroxy-3-methacryloxypropoxy)phenyl]propane
  • Bisphenol A diglycidyl methacrylate
  • 494356_ALDRICH
  • C14511
  • Bisphenol A glycerolate dimethacrylate
  • Panavia opaque
  • 2-Propenoic acid, 2-methyl-, (1-methylethylidene)bis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)) ester, homopolymer
  • (1-Methylethylidene)bis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)) bismethacrylate
  • 2-Propenoic acid, 2-methyl-, (1-methylethylidene)bis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)) ester
  • BRN 2316426
  • Bis-gma
  • Bisphenol A glycidylmethacrylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
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
Leishmania major DNA polymerase eta, putative 0.0038 0.6422 0.4775
Schistosoma mansoni DNA polymerase eta 0.0054 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3151 0.1904
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.3151 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.3151 0.3151
Leishmania major DNA polymerase eta, putative 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3151 0.1904
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.3151 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.3151 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.3151 0.1904
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.3151 0.3151
Onchocerca volvulus Bile acid receptor homolog 0.0009 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3151 0.1904
Echinococcus multilocularis dna polymerase kappa 0.0023 0.3151 0.3151
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3151 0.1904
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.6422 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.3151 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.3151 0.1904
Echinococcus granulosus dna polymerase kappa 0.0023 0.3151 0.3151
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.3151 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.3151 0.5
Echinococcus multilocularis dna polymerase eta 0.0054 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.3151 0.3151
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.3151 0.3151
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3151 0.1904
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.3151 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3151 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3151 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.3151 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.3151 0.3151
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.6422 0.4775
Trypanosoma brucei DNA polymerase eta, putative 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3151 0.1904
Echinococcus granulosus dna polymerase eta 0.0054 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.3151 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.3151 0.3151
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3151 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.3151 0.1904
Trypanosoma brucei unspecified product 0.0023 0.3151 0.1904
Onchocerca volvulus 0.0009 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 8.2753 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) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.6854 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.4938 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS for antagonists of the Thyroid Stimulation Hormone Receptor: Hit Validation in Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 27.5357 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 43.6412 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 43.6412 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 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) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 48.9662 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) 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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