Detailed information for compound 41470

Basic information

Technical information
  • TDR Targets ID: 41470
  • Name: 1,4-dimethylbenzene
  • MW: 106.165 | Formula: C8H10
  • H donors: 0 H acceptors: 0 LogP: 2.65 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C
  • InChi: 1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
  • InChiKey: URLKBWYHVLBVBO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Para-Xylene
  • 1,4-xylene
  • p-xylene
  • 4-xylene
  • 106-42-3
  • 68411-39-2
  • 68650-36-2
  • Benzene, 1,4-dimethyl-, oxidized
  • BENZENE,1,4-DIMETHYL
  • InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H
  • 317195_ALDRICH
  • 48583_SUPELCO
  • 134449_ALDRICH
  • 1,4-Dimethylbenzol
  • 4-methyltoluene
  • CHEBI:27417
  • Aromatic hydrocarbons, C8, o-xylene-lean
  • Benzene, 1,4-dimethyl-
  • NSC72419
  • WLN: 1R D1
  • p-Dimethylbenzene
  • p-Xylol
  • NCGC00091661-01
  • AI3-52255
  • Benzene, p-dimethyl-
  • CCRIS 910
  • Chromar
  • EINECS 203-396-5
  • HSDB 136
  • NSC 72419
  • Scintillar
  • Xylene, p-
  • Xylene, p-isomer
  • p-Xylene [UN1307] [Flammable liquid]
  • Solvent xylene
  • c0083
  • p-Xylenes
  • 95682_FLUKA
  • PXY
  • C06756
  • p-Methyltoluene
  • 296333_ALDRICH
  • 95680_FLUKA

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.0082 0.3014 0.4201
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0014 0.007 0.0098
Schistosoma mansoni BC026374 protein (S09 family) 0.0014 0.007 0.0098
Echinococcus granulosus para nitrobenzyl esterase 0.0014 0.007 0.0098
Loa Loa (eye worm) carboxylesterase 0.0014 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0014 0.007 0.007
Brugia malayi Carboxylesterase family protein 0.0082 0.3014 0.3014
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0014 0.007 0.0098
Echinococcus multilocularis acetylcholinesterase 0.0082 0.3014 0.4201
Loa Loa (eye worm) carboxylesterase 0.0082 0.3014 0.3014
Mycobacterium tuberculosis Carboxylesterase LipT 0.0014 0.007 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.3014 0.3014
Echinococcus granulosus neuroligin 0.0014 0.007 0.0098
Loa Loa (eye worm) carboxylesterase 0.0014 0.007 0.007
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0014 0.007 0.0098
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0014 0.007 0.0098
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0014 0.007 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.007 0.007
Onchocerca volvulus 0.0014 0.007 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0014 0.007 0.0098
Echinococcus multilocularis para nitrobenzyl esterase 0.0014 0.007 0.0098
Echinococcus granulosus geminin 0.0178 0.7174 1
Brugia malayi Carboxylesterase family protein 0.0082 0.3014 0.3014
Schistosoma mansoni hypothetical protein 0.0178 0.7174 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.3014 0.3014
Echinococcus granulosus carboxylesterase 5A 0.0082 0.3014 0.4201
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0243 1 1
Echinococcus multilocularis acetylcholinesterase 0.0082 0.3014 0.4201
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0014 0.007 0.5
Onchocerca volvulus 0.0014 0.007 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0014 0.007 0.007
Onchocerca volvulus 0.0014 0.007 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0014 0.007 0.0098
Schistosoma mansoni hypothetical protein 0.0178 0.7174 1
Echinococcus granulosus BC026374 protein S09 family 0.0014 0.007 0.0098
Echinococcus granulosus acetylcholinesterase 0.0082 0.3014 0.4201
Mycobacterium ulcerans carboxylesterase, LipT 0.0014 0.007 0.5
Brugia malayi Carboxylesterase family protein 0.0014 0.007 0.007
Brugia malayi Carboxylesterase family protein 0.0014 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0082 0.3014 0.3014
Loa Loa (eye worm) hypothetical protein 0.0014 0.007 0.007
Schistosoma mansoni gliotactin 0.0014 0.007 0.0098
Brugia malayi Carboxylesterase family protein 0.0014 0.007 0.007
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.3014 0.4201
Loa Loa (eye worm) hypothetical protein 0.0014 0.007 0.007
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0014 0.007 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.3014 0.4201
Onchocerca volvulus 0.0014 0.007 1
Brugia malayi Carboxylesterase family protein 0.0014 0.007 0.007
Echinococcus multilocularis neuroligin 0.0014 0.007 0.0098
Schistosoma mansoni acetylcholinesterase 0.0014 0.007 0.0098
Trichomonas vaginalis spcc417.12 protein, putative 0.0014 0.007 0.5
Brugia malayi hypothetical protein 0.0014 0.007 0.007
Schistosoma mansoni neuroligin 3 (S09 family) 0.0014 0.007 0.0098
Echinococcus multilocularis geminin 0.0178 0.7174 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.007 0.007
Onchocerca volvulus 0.0014 0.007 1

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) = 7.4 Inhibition of acetylcholinesterase. ChEMBL. 1738151
IC50 (binding) = 7.4 Inhibition of acetylcholinesterase. ChEMBL. 1738151
IC50 (binding) = 4900 nM IC50 against acetylcholinesterase; value ranges from 1-4900 nM. ChEMBL. 1738151
IC50 (binding) = 4900 nM IC50 against acetylcholinesterase; value ranges from 1-4900 nM. ChEMBL. 1738151
Kd (binding) = 422 uM Dissociation constant against T4 lysozyme mutant L99A ChEMBL. 15916423
Kd (binding) = 422 uM Dissociation constant against T4 lysozyme mutant L99A ChEMBL. 15916423
MES (functional) = 1.1 Eye irritation potential accessed using Draize in vivo rabbit eye irritation test ChEMBL. 12672239
Potency (functional) 0.4374 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 (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: Cell Viability - LYMP2-004. 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

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

3 literature references were collected for this gene.

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