Detailed information for compound 13329

Basic information

Technical information
  • TDR Targets ID: 13329
  • Name: hexan-1-ol
  • MW: 102.175 | Formula: C6H14O
  • H donors: 1 H acceptors: 1 LogP: 1.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCO
  • InChi: 1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
  • InChiKey: ZSIAUFGUXNUGDI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-hexanol
  • 25917-35-5
  • 111-27-3
  • 220713-27-9
  • n-Hexyl alcohol
  • InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H
  • 52828_FLUKA
  • EINECS 247-346-0
  • Hexanols [UN2282] [Flammable liquid]
  • UN2282
  • 442269_SUPELCO
  • 471402_ALDRICH
  • 4-01-00-01694 (Beilstein Handbook Reference)
  • AI3-08157
  • Alcohol(C6)
  • BRN 0969167
  • C6 alcohol
  • Caproic alcohol
  • Caswell No. 482E
  • EINECS 203-852-3
  • EPA Pesticide Chemical Code 079047
  • EPAL 6
  • FEMA No. 2567
  • FEMA Number 2567
  • Fatty alcohol(C6)
  • HSDB 565
  • Hexanol (VAN)
  • Hexyl alcohol (natural)
  • NSC 9254
  • H13303_ALDRICH
  • 73117_FLUKA
  • Alcohol C-6
  • W256706_ALDRICH
  • W256714_ALDRICH
  • HE2
  • NCGC00090949-01
  • ZINC01699882
  • 1-Hexyl alcohol
  • 1-Hydroxyhexane
  • Amylcarbinol
  • Caproyl alcohol
  • HEXANOL
  • Hexyl alcohol
  • NSC9254
  • Pentylcarbinol
  • WLN: Q6
  • n-Hexan-1-ol
  • n-Hexanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative 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
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
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 Thyroid hormone receptor alpha, putative 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
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
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
Trichomonas vaginalis conserved hypothetical protein 0.0216 0.7436 1
Leishmania major glucose transporter, lmgt2 0.0067 0.1467 1
Loa Loa (eye worm) sugar transporter 0.0216 0.7436 0.7436
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.488 0.6563
Trichomonas vaginalis sugar transporter, putative 0.0067 0.1467 0.1973
Trichomonas vaginalis sugar transporter, putative 0.0067 0.1467 0.1973
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0216 0.7436 1
Trypanosoma cruzi hexose transporter, putative 0.0037 0.025 0.1706
Giardia lamblia Hexose transporter 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Trypanosoma brucei glucose transporter, putative 0.0067 0.1467 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.488 0.6563
Echinococcus multilocularis General substrate transporter 0.0185 0.6219 0.8364
Onchocerca volvulus 0.003 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.1467 0.1973
Schistosoma mansoni hypothetical protein 0.0152 0.488 0.6563
Plasmodium falciparum hexose transporter 0.0216 0.7436 1
Onchocerca volvulus 0.003 0 0.5
Giardia lamblia Sugar-proton symporter 0.003 0 0.5
Schistosoma mansoni glucose transport protein 0.0216 0.7436 1
Trypanosoma cruzi hexose transporter, putative 0.0067 0.1467 1
Leishmania major glucose transporter, lmgt1 0.0067 0.1467 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.537 0.7221
Trypanosoma brucei glucose transporter 1E 0.0067 0.1467 1
Brugia malayi Sugar transporter family protein 0.0216 0.7436 0.7436
Schistosoma mansoni glucose transport protein 0.0216 0.7436 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Onchocerca volvulus 0.003 0 0.5
Leishmania major glucose transporter/membrane transporter D2, putative 0.0067 0.1467 1
Trypanosoma cruzi hexose transporter, putative 0.0067 0.1467 1
Echinococcus granulosus General substrate transporter 0.0185 0.6219 0.8364
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0216 0.7436 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0216 0.7436 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0067 0.1467 1
Trypanosoma cruzi hexose transporter, putative 0.0067 0.1467 1
Onchocerca volvulus 0.003 0 0.5
Trypanosoma brucei THT1 - hexose transporter, putative 0.0067 0.1467 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0216 0.7436 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.537 0.7221
Trypanosoma brucei glucose transporter, putative 0.0067 0.1467 1
Trypanosoma brucei glucose transporter, putative 0.0067 0.1467 1
Onchocerca volvulus 0.003 0 0.5
Leishmania major glucose transporter, lmgt3 0.0067 0.1467 1
Trypanosoma cruzi hexose transporter 0.0067 0.1467 1
Plasmodium vivax hexose transporter 0.0216 0.7436 1
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Trichomonas vaginalis sugar transporter, putative 0.0067 0.1467 0.1973
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0216 0.7436 1
Trichomonas vaginalis glucose transporter, putative 0.0067 0.1467 0.1973
Trypanosoma brucei glucose transporter, putative 0.0067 0.1467 1
Onchocerca volvulus 0.003 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.1467 0.1973
Mycobacterium tuberculosis Probable dicarboxylic acid transport integral membrane protein KgtP (dicarboxylate transporter) 0.003 0 0.5
Trypanosoma brucei glucose transporter, putative 0.0067 0.1467 1
Mycobacterium tuberculosis Probable conserved integral membrane transport protein 0.003 0 0.5
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.003 0 0.5
Trichomonas vaginalis glucose transporter, putative 0.0067 0.1467 0.1973
Mycobacterium ulcerans fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.537 0.7221
Toxoplasma gondii facilitative glucose transporter GT1 0.0216 0.7436 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0216 0.7436 1
Onchocerca volvulus 0.003 0 0.5
Mycobacterium ulcerans integral membrane transport protein 0.003 0 0.5
Mycobacterium ulcerans sugar transporter 0.003 0 0.5
Mycobacterium ulcerans sugar-transport integral membrane protein SugI 0.003 0 0.5
Schistosoma mansoni hypothetical protein 0.0216 0.7436 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0216 0.7436 1
Trypanosoma brucei glucose transporter, putative 0.0067 0.1467 1
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus Putative transporter 0.003 0 0.5
Schistosoma mansoni glucose transport protein 0.0216 0.7436 1
Trypanosoma brucei glucose transporter, putative 0.0067 0.1467 1
Trypanosoma brucei glucose transporter, putative 0.0067 0.1467 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0216 0.7436 1
Onchocerca volvulus 0.003 0 0.5
Trypanosoma brucei glucose transporter 2A 0.0067 0.1467 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0067 0.1467 1
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) ~ 0.7 mM Effective concentration for phenotypic endpoint in tadpoles ChEMBL. 15943489
GI (functional) = 16.9 % Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 9.84 mg/l after 72 hr by spectrophotometry ChEMBL. 14969531
Log EC50 (ADMET) = 3.044 Toxicity determined using Microtox Test ChEMBL. 2033592
Log LC50 (ADMET) = 0.315 Toxicity determined using Golden Orfe Fish Test ChEMBL. 2033592
Log MBC (functional) = 0.56 Inhibition of Rana pipiens muscle activity. ChEMBL. 2033592
Log PNalk = 0.45 Lipophilicity determined as logarithm of the partition coefficient in the alkane/water system ChEMBL. 15857133
logP (ADMET) = 0.46 Partition coefficient (logP) (hexane) ChEMBL. 3599019
logP (ADMET) = 0.99 Partition coefficient (logP) (carbon tetrachloride) ChEMBL. 3599019
logP (ADMET) = 1.3 Partition coefficient (logP) (benzene) ChEMBL. 3599019
logP (ADMET) = 1.69 Partition coefficient (logP) (chloroform) ChEMBL. 3599019
logP (ADMET) = 1.8 Partition coefficient (logP) (ether) ChEMBL. 3599019
logP (ADMET) = 2.03 Partition coefficient (logP) ChEMBL. 3599019
MES (functional) = 8.13 Eye irritation potential accessed using Draize in vivo rabbit eye irritation test ChEMBL. 12672239
MFC (functional) > 1600 ug ml-1 Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method ChEMBL. 12083872
MIC (functional) > 800 ug ml-1 Minimum inhibitory concentration against Staphylococcus aureus was determined ChEMBL. No reference
MIC (functional) > 800 ug ml-1 Minimum inhibitory concentration against Propionibacterium acnes was determined ChEMBL. No reference
Potency (functional) = 0.0126 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.0126 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) 1.6511 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) 10 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 47.3079 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) 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

5 literature references were collected for this gene.

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