Detailed information for compound 36807

Basic information

Technical information
  • TDR Targets ID: 36807
  • Name: 2,6-dimethylphenol
  • MW: 122.164 | Formula: C8H10O
  • H donors: 1 H acceptors: 1 LogP: 2.3 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1O)C
  • InChi: 1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
  • InChiKey: NXXYKOUNUYWIHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,6-xylenol
  • 1300-71-6
  • 25134-01-4
  • 28449-96-9
  • 50356-22-4
  • 576-26-1
  • 2-Hydroxy-m-xylene
  • 36715_RIEDEL
  • NCGC00091680-01
  • 442328_SUPELCO
  • 2-Hydroxy-1,3-dimethylbenzene
  • AI3-08524
  • Dimethylphenol, 2,6-
  • EINECS 209-400-1
  • FEMA No. 3249
  • HSDB 5697
  • NSC 2123
  • Vic-m-xylenol
  • Xylenol 235
  • Phenol, dimethyl-
  • vic.-m-Xylenol
  • Phenol, 2,6-dimethyl-, homopolymer
  • AB-131/40171179
  • BENZENE,1,3-DIMETHYL,2-HYDROXY MFC8 H10 O1
  • InChI=1/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H
  • 1-Hydroxy-2,6-dimethylbenzene
  • 2,6-Dmp
  • NSC2123
  • Phenol, 2,6-dimethyl-
  • WLN: QR B1 F1
  • LS-1404
  • 2,6-Dimethyl phenol
  • D175005_ALDRICH
  • D174904_ALDRICH
  • W324906_ALDRICH
  • ZINC01577167

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Brugia malayi hypothetical protein 0.0043 0.0996 0.4937
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0069 0.2018 0.2018
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0053 0.1359 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.1359 1
Echinococcus granulosus nephrin 0.0054 0.1422 0.4675
Echinococcus multilocularis mitogen activated protein kinase 3 0.0053 0.1359 0.4438
Echinococcus granulosus nephrin 0.0054 0.1422 0.4675
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0053 0.1359 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.018 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0996 1
Schistosoma mansoni hypothetical protein 0.0043 0.0996 0.3074
Schistosoma mansoni hypothetical protein 0.0054 0.1422 0.4675
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.018 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0996 1
Echinococcus multilocularis mitogen activated protein kinase 0.0053 0.1359 0.4438
Schistosoma mansoni hypothetical protein 0.0054 0.1422 0.4675
Echinococcus granulosus beta galactosidase 0.009 0.2836 1
Echinococcus granulosus mitogen activated protein kinase 0.0053 0.1359 0.4438
Echinococcus multilocularis Immunoglobulin 0.0054 0.1422 0.4675
Trypanosoma brucei protein kinase, putative 0.0053 0.1359 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.018 0.5
Schistosoma mansoni beta-galactosidase 0.009 0.2836 1
Brugia malayi MAP kinase sur-1 0.0053 0.1359 0.6734
Echinococcus granulosus Immunoglobulin 0.0054 0.1422 0.4675
Entamoeba histolytica hypothetical protein 0.0043 0.0996 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0069 0.2018 1
Giardia lamblia Kinase, CMGC MAPK 0.0053 0.1359 1
Echinococcus multilocularis conserved hypothetical protein 0.0054 0.1422 0.4675
Echinococcus multilocularis beta galactosidase 0.009 0.2836 1
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.1359 0.4438
Loa Loa (eye worm) hypothetical protein 0.009 0.2836 0.2836
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0053 0.1359 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0.1359 0.1359
Echinococcus granulosus mitogen activated protein kinase 3 0.0053 0.1359 0.4438
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.018 0.018
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0996 0.3074
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1359 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.018 0.089
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0996 0.3074
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0053 0.1359 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0028 0.037 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0069 0.2018 0.2018
Entamoeba histolytica hypothetical protein 0.0043 0.0996 1
Echinococcus multilocularis irregular chiasm roughest protein immunoglobulin set domain containing protein 0.0054 0.1422 0.4675
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.018 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1359 1
Echinococcus granulosus irregular chiasm roughest protein 0.0054 0.1422 0.4675
Brugia malayi Immunoglobulin I-set domain containing protein 0.0069 0.2018 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1359 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0996 0.3074
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1359 1
Plasmodium vivax hypothetical protein, conserved 0.0028 0.037 1
Echinococcus multilocularis nephrin 0.0054 0.1422 0.4675
Brugia malayi hypothetical protein 0.0069 0.2018 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.1359 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0053 0.1359 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0053 0.1359 1

Activities

Activity type Activity value Assay description Source Reference
-Log EC50 (binding) = 3.7 Direct activation of human Gamma-aminobutyric-acid A receptor alpha1-beta2-gamma2 ChEMBL. 12109905
-Log EC50 (binding) = 3.9 Potentiation of GABA responses at human Gamma-aminobutyric-acid A receptor alpha1-beta2-gamma2 ChEMBL. 12109905
-Log EC50 (functional) = 4.2 Loss of righting reflex (LORR) in tadpoles was determined for anesthetic activity ChEMBL. 12109905
clogP = 2.5 Calculated partition coefficient (clogP) ChEMBL. 12109905
Duration of action (functional) 0 Duration of analgesic action in mice was determined; B = brief, < 5 min ChEMBL. 7452689
EC50 (binding) = 3.7 Direct activation of human Gamma-aminobutyric-acid A receptor alpha1-beta2-gamma2 ChEMBL. 12109905
EC50 (binding) = 3.9 Potentiation of GABA responses at human Gamma-aminobutyric-acid A receptor alpha1-beta2-gamma2 ChEMBL. 12109905
HD50 (functional) = 20 mg kg-1 Hypnotic activity was measured as dose which causes loss of righting reflex for a minimum period of 30s in 50% of mice; Range is 20-30 ChEMBL. 7452689
HD50 (functional) = 20 mg kg-1 Hypnotic activity was measured as dose which causes loss of righting reflex for a minimum period of 30s in 50% of mice; Range is 20-30 ChEMBL. 7452689
Ki (binding) = 113.5 uM Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate ChEMBL. 19231207
Ki (binding) = 198.3 uM Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate ChEMBL. 19231207
LD50 (ADMET) = 80 mg kg-1 Acute toxicity measured as median lethal dose in mice ChEMBL. 7452689
LD50 (ADMET) = 80 mg kg-1 Acute toxicity measured as median lethal dose in mice ChEMBL. 7452689
Log PNalk = 0.82 Lipophilicity determined as logarithm of the partition coefficient in the alkane/water system ChEMBL. 15857133
log(1/ID50) (ADMET) = 3.02 Cytotoxicity against mouse L1210 cells ChEMBL. 16279782
Potency (functional) 0.0188 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) 0.8913 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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
Speed of induction (functional) 0 Speed of induction of analgesia in mice was determined; I = immediate, <10 s ChEMBL. 7452689

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.