Detailed information for compound 37062

Basic information

Technical information
  • TDR Targets ID: 37062
  • Name: 4-methyl-2,6-di(propan-2-yl)phenol
  • MW: 192.297 | Formula: C13H20O
  • H donors: 1 H acceptors: 1 LogP: 4.18 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C(C)C)c(c(c1)C(C)C)O
  • InChi: 1S/C13H20O/c1-8(2)11-6-10(5)7-12(9(3)4)13(11)14/h6-9,14H,1-5H3
  • InChiKey: PNTYWMCFKKJDAA-UHFFFAOYSA-N  

Network

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Synonyms

  • 2,6-diisopropyl-4-methyl-phenol
  • 2,6-diisopropyl-4-methylphenol
  • 20766-99-8
  • NSC82343
  • 4-06-00-03469 (Beilstein Handbook Reference)
  • BRN 2089316
  • NSC 82343
  • Phenol, 2,6-diisopropyl-4-methyl-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Onchocerca volvulus 0.0058 0.0601 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0091 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0147 0.3329 0.4285
Loa Loa (eye worm) carbonic anhydrase 3 0.0147 0.3329 0.4396
Echinococcus granulosus carbonic anhydrase II 0.0147 0.3329 0.4285
Entamoeba histolytica hypothetical protein 0.0043 0.0147 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0153 0.3495 0.4509
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.7572 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4108 0.1168
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0306 0.0322
Schistosoma mansoni hypothetical protein 0.0205 0.509 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.018 0.0045
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0147 0.3329 0.306
Toxoplasma gondii hypothetical protein 0.0059 0.0618 0.5
Brugia malayi hypothetical protein 0.0286 0.7572 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.018 0.0045
Trypanosoma brucei carbonic anhydrase-like protein 0.0147 0.3329 0.306
Echinococcus multilocularis geminin 0.0205 0.509 0.6657
Mycobacterium ulcerans hypothetical protein 0.0192 0.4706 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0147 0.3329 0.306
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0147 0.3329 0.6437
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0147 0.3329 0.4285
Entamoeba histolytica hypothetical protein 0.0043 0.0147 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.0601 0.0918
Entamoeba histolytica hypothetical protein 0.0043 0.0147 0.5
Echinococcus granulosus geminin 0.0205 0.509 0.6657
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.018 0.0045
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0091 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.4108 0.3871
Loa Loa (eye worm) hypothetical protein 0.0286 0.7572 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0147 0.3329 0.4285
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.018 0.0238
Entamoeba histolytica hypothetical protein 0.0043 0.0147 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0147 0.3329 0.4396
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.4706 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.0601 0.0918
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0601 0.0611
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0147 0.3329 0.6437
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0135 0.2951 0.3776
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0306 0.0322
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.7572 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.509 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0731 0.0358
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4108 0.3871
Schistosoma mansoni retinoic acid receptor RXR 0.0153 0.3495 0.6773

Activities

Activity type Activity value Assay description Source Reference
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 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 ChEMBL. 7452689
LD50 (ADMET) = 80 mg kg-1 Acute toxicity measured as median lethal dose in mice; Range is 80-100 ChEMBL. 7452689
LD50 (ADMET) = 80 mg kg-1 Acute toxicity measured as median lethal dose in mice; Range is 80-100 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

1 literature reference was collected for this gene.

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