Detailed information for compound 40902

Basic information

Technical information
  • TDR Targets ID: 40902
  • Name: styrene
  • MW: 104.149 | Formula: C8H8
  • H donors: 0 H acceptors: 0 LogP: 2.7 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=Cc1ccccc1
  • InChi: 1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
  • InChiKey: PPBRXRYQALVLMV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethenylbenzene
  • Polystyrenes
  • styrofoam
  • polysorb
  • Aminophylline
  • Vinylbenzene
  • 79637-11-9
  • 68441-35-0
  • 68987-41-7
  • 9003-53-6
  • 100-42-5
  • 12770-88-6
  • 00952_FLUKA
  • Ethylene, phenyl-
  • NCI-C02200
  • NSC62785
  • 00954_FLUKA
  • 450383_ALDRICH
  • Phenethylene
  • Phenylethene
  • Stirolo
  • 81406_FLUKA
  • 459356_ALDRICH
  • Styreen
  • 441147_ALDRICH
  • Styrene (monomer)
  • Styrene monomer, inhibited
  • 53397_FLUKA
  • 459364_ALDRICH
  • Styrene monomer, inhibited [UN2055] [Flammable liquid]
  • Styrol [German]
  • UN2055
  • CHEBI:27452
  • Vinyl benzene
  • 459380_ALDRICH
  • InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H
  • Vinylbenzen [Czech]
  • 459399_ALDRICH
  • 81403_FLUKA
  • Vinylbenzen [Dutch]
  • 81404_FLUKA
  • 459402_ALDRICH
  • 00953_FLUKA
  • Vinylbenzene, inhibited
  • 81407_FLUKA
  • Benzene, ethenyl-, homopolymer, hydrogenated
  • 459410_ALDRICH
  • 81408_FLUKA
  • 81409_FLUKA
  • 81410_FLUKA
  • Polystyrene, hydrogenated
  • 81411_FLUKA
  • AI3-24374
  • 81412_FLUKA
  • S4972_SIAL
  • 81413_FLUKA
  • 81414_FLUKA
  • 81415_FLUKA
  • 81416_FLUKA
  • CCRIS 564
  • Benzene, ethenyl-
  • Benzene, vinyl-
  • Bulstren K-525-19
  • Cinnamene
  • Cinnamenol
  • Cinnamol
  • Diarex hf 77
  • FEMA Number 3234
  • HSDB 171
  • NSC 62785
  • Phenylethylene, inhibited
  • Stirolo [Italian]
  • Styreen [Dutch]
  • Styren [Czech]
  • Styren
  • Styrene monomer
  • Styrol
  • Styrole
  • Styrolene
  • Styron
  • Styropol SO
  • Vinylbenzen
  • Vinylbenzol
  • WLN: 1U1R
  • 51876_FLUKA
  • Polystrene Standard 88'000
  • Chromosorb 102
  • 45993_RIEDEL
  • NCGC00091056-02
  • 331651_ALDRICH
  • 48347_SUPELCO
  • 379514_ALDRICH
  • NCGC00091056-01
  • 182427_ALDRICH
  • 327719_ALDRICH
  • 182435_ALDRICH
  • 53395_FLUKA
  • Polystrene Standard broad 350'000
  • 81419_FLUKA
  • 327727_ALDRICH
  • 327743_ALDRICH
  • Polystyrene solution
  • Polystrene Standard broad 206'000
  • 20202_SUPELCO
  • Chromosorb 102,100/120 50G
  • 327751_ALDRICH
  • 430102_ALDRICH
  • 327778_ALDRICH
  • POLYSTYRENE
  • W550159_ALDRICH
  • 327786_ALDRICH
  • 327794_ALDRICH
  • Annamene
  • c0115
  • 461733_ALDRICH
  • 327808_ALDRICH
  • 00926_FLUKA
  • 459372_ALDRICH
  • 00928_FLUKA
  • 03565_FLUKA
  • MALDI validation set polystyrene Mp 500-70'000 certified according to DIN
  • 327816_ALDRICH
  • Benzene, ethylenated
  • EINECS 273-493-5
  • Ethylbenzene alkylate
  • 459461_ALDRICH
  • 81401_FLUKA
  • 327824_ALDRICH
  • 81402_FLUKA
  • 20215_SUPELCO
  • Chromosorb 101
  • 189596_ALDRICH
  • 20217_SUPELCO
  • Chromosorb 103
  • Chromosorb 103,80/100,50G
  • C07083
  • Phenylethylene
  • W323306_ALDRICH
  • Chromosorb 106
  • 40257U_SUPELCO
  • Styrene solution
  • 20225_SUPELCO
  • Chromosorb 106, 60/80 MESH, 50GM
  • 00945_FLUKA
  • 00946_FLUKA
  • 81417_FLUKA
  • 00947_FLUKA
  • 81418_FLUKA
  • 00948_FLUKA
  • 00949_FLUKA
  • 330345_ALDRICH
  • 00951_FLUKA
  • Polystyrene high Mol. Wt.
  • Polystyrene med Mol. Wt.
  • 330353_ALDRICH
  • EINECS 202-851-5
  • FEMA No. 3233
  • 47745U_SUPELCO

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.4426 1
Schistosoma mansoni thyroid hormone receptor 0.0173 0.5195 1
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0173 0.5195 1
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0307 1 1
Onchocerca volvulus 0.0029 0 0.5
Schistosoma mansoni hypothetical protein 0.0152 0.4426 0.852
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.4426 0.852
Onchocerca volvulus 0.0029 0 0.5
Onchocerca volvulus 0.0029 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0173 0.5195 1

Activities

Activity type Activity value Assay description Source Reference
BMF (ADMET) < 1 Biomagnification factors of the compound in human ChEMBL. 17626882
BMF (ADMET) < 1 Biomagnification factors of the compound in Diporeia ChEMBL. 17626882
BMF (ADMET) < 1 Biomagnification factors of the compound in human ChEMBL. 17626882
log KOA = 4.9 Octanol-air partition coefficient, log KOA of the compound ChEMBL. 17626882
log Kp (ADMET) = -3.75 Permeability coefficient in human skin ChEMBL. 17827020
LogP = 2.5 Octanol-water partition coefficient, log KOW of the compound ChEMBL. 17626882
MES (functional) = 0.77 Eye irritation potential accessed using Draize in vivo rabbit eye irritation test ChEMBL. 12672239
Potency (functional) 0.0022 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0056 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0224 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of glucocorticoid receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: Cell Viability - LYMP2-005. CellTiter-Glo luminescent cell viability assay (Promega), as a homogeneous method to measure the number of viable cells in culture was used. The end point readout of this assay is based on quantitation of intracellular ATP, an indicator of metabolic activity, using the luciferase reaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 74.978 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: Cell Viability - LYMP2-022. Luminescent cell viability assay, measuring the amount of cellular ATP in the cell line following compound treatment for 24 hours (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: Cell Viability - LYMP2-020. Luminescent cell viability assay, measuring the amount of cellular ATP in the cell line following compound treatment for 24 hours (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: Cell Viability - LYMP2-012. Luminescent cell viability assay, measuring the amount of cellular ATP in the cell line following compound treatment for 24 hours (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: Cell Viability - LYMP2-014. Luminescent cell viability assay, measuring the amount of cellular ATP in the cell line following compound treatment for 24 hours (Class of assay: confirmatory) ChEMBL. No reference

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

5 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.