Detailed information for compound 13328
Basic information
Technical information
Network
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Synonyms
- 1-butanol
- tetrabutoxy titanium
- 107569-51-7
- 14254-05-8
- 42031-19-6
- 220713-25-7
- 35296-72-1
- 71-36-3
- Butyl hydroxide
- Butylowy alkohol
- Butyric alcohol
- CCS 203
- Hemostyp
- Methylolpropane
- NSC62782
- Propylcarbinol
- Propylmethanol
- 1BO
- n-Butan-1-ol
- n-Butanolbutanolen
- 34867_SIAL
- NCGC00090961-02
- 281549_ALDRICH
- B7906_SIGMA
- Tin tetrabutanolate
- LS-1603
- 154679_ALDRICH
- CHEBI:28885
- n-Butylalkohol
- 1-Butyl alcohol
- AI3-00405
- Alcool butylique [French]
- Butanol [French]
- Butanol, 1-
- Butanolen [Dutch]
- Butanolo [Italian]
- Butyl alcohol (natural)
- Butylowy alkohol [Polish]
- Butyric or normal primary butyl alcohol
- CCRIS 4321
- EINECS 200-751-6
- FEMA No. 2178
- FEMA Number 2178
- WLN: Q4
- NSC 62782
- Normal primary butyl alcohol
- Propyl carbinol
- RCRA waste no. U031
- RCRA waste number U031
- BuOH
- 19422_FLUKA
- 442665_SUPELCO
- HSDB 48
- NCGC00090961-01
- W217808_ALDRICH
- C06142
- Butyl alcohol (NF)
- D03200
- 33065_RIEDEL
- 24124_RIEDEL
- ST5214468
- 537993_ALDRICH
- EINECS 238-128-6
- 360465_SIAL
- W217816_ALDRICH
- ZINC01530354
- 1-hydroxybutane
- BUTANOL
- n-butanol
- n-butyl alcohol
- InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H
- Alcool butylique
- Butanolo
- Butyl alcohol
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Echinococcus granulosus | glutamate NMDA receptor subunit | 0.0204 | 0.688 | 0.7795 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0168 | 0.4612 | 0.5226 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0235 | 0.8826 | 1 |
| Echinococcus multilocularis | glutamate (NMDA) receptor subunit | 0.0204 | 0.688 | 0.7795 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0214 | 0.748 | 0.8475 |
| Brugia malayi | amidase | 0.0214 | 0.748 | 1 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0168 | 0.4612 | 0.5226 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0235 | 0.8826 | 1 |
| Echinococcus multilocularis | glutamate receptor 2 | 0.0145 | 0.3109 | 0.3523 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0168 | 0.4612 | 0.5226 |
| Loa Loa (eye worm) | hypothetical protein | 0.0214 | 0.748 | 1 |
| Echinococcus granulosus | glutamate receptor ionotrophic AMPA 3 | 0.0168 | 0.4612 | 0.5226 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0214 | 0.748 | 0.8475 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0168 | 0.4612 | 0.5226 |
| Echinococcus multilocularis | glutamate receptor, ionotrophic, AMPA 3 | 0.0168 | 0.4612 | 0.5226 |
| Schistosoma mansoni | fatty-acid amide hydrolase | 0.0214 | 0.748 | 0.6343 |
| Echinococcus multilocularis | glutamate receptor 2 | 0.0168 | 0.4612 | 0.5226 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0168 | 0.4612 | 0.5226 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.015 | 0.3438 | 0.3896 |
| Schistosoma mansoni | glutamate receptor NMDA | 0.0204 | 0.688 | 0.5473 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0214 | 0.748 | 0.8475 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0108 | 0.0801 | 0.0907 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0168 | 0.4612 | 0.5226 |
| Schistosoma mansoni | amidase | 0.0214 | 0.748 | 0.6343 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0108 | 0.0801 | 0.0907 |
| Echinococcus granulosus | glutamate receptor 2 | 0.0168 | 0.4612 | 0.5226 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0214 | 0.748 | 0.8475 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 47 mM | Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com) | ChEMBL. | 4032433 |
| Ki (binding) | = 47 mM | Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com) | ChEMBL. | 4032433 |
| Km (binding) | = 13 mM | Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as Km(app) apparent binding constant | ChEMBL. | 4032433 |
| Km (binding) | = 13 mM | Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as Km(app) apparent binding constant | ChEMBL. | 4032433 |
| Log C (ADMET) | = -1.463 | Toxicity determined using Tadpole Narcosis Test | ChEMBL. | 2033592 |
| Log EC50 (ADMET) | = 4.396 | Toxicity determined using Microtox Test | ChEMBL. | 2033592 |
| Log LC50 (ADMET) | = 1.432 | Toxicity determined using Golden Orfe Fish Test | ChEMBL. | 2033592 |
| Log MBC (functional) | = 1.78 | Inhibition of Rana pipiens muscle activity. | ChEMBL. | 2033592 |
| Log PNalk | = -0.7 | Lipophilicity determined as logarithm of the partition coefficient in the alkane/water system | ChEMBL. | 15857133 |
| logP (ADMET) | = -0.7 | Partition coefficient (logP) (hexane) | ChEMBL. | 3599019 |
| logP (ADMET) | = -0.4 | Partition coefficient (logP) (carbon tetrachloride) | ChEMBL. | 3599019 |
| logP (ADMET) | = -0.12 | Partition coefficient (logP) (benzene) | ChEMBL. | 3599019 |
| logP (ADMET) | = 0.45 | Partition coefficient (logP) (chloroform) | ChEMBL. | 3599019 |
| logP (ADMET) | = 0.88 | Partition coefficient (logP) | ChEMBL. | 3599019 |
| logP (ADMET) | = 0.89 | Partition coefficient (logP) (ether) | ChEMBL. | 3599019 |
| MES (functional) | = 5.47 | Eye irritation potential accessed using Draize in vivo rabbit eye irritation test | ChEMBL. | 12672239 |
| Potency (functional) | = 0.0063 um | PUBCHEM_BIOASSAY: MultiTox-Fluor Cytotoxicity Assay - LYMP1-001 - Live Cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.3162 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 1.5849 um | PUBCHEM_BIOASSAY: Cell Viability - LYMP2-025. 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) | 25.1189 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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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.
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
- Search by CAS
- Search by CAS
- ChEMBL: CHEMBL14245
- DrugBank: DB02145
- PubChem: 263
Bibliographic References
12 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.