(1S)-1-(3-bromo-4-methoxyphenyl)-2-[2-(1H-indol-3-yl)ethylamino]ethanol
| Internal ID | 3494f7e5-5239-4e27-ba41-5bc65d15c418 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | (1S)-1-(3-bromo-4-methoxyphenyl)-2-[2-(1H-indol-3-yl)ethylamino]ethanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21BrN2O2/c1-24-19-7-6-13(10-16(19)20)18(23)12-21-9-8-14-11-22-17-5-3-2-4-15(14)17/h2-7,10-11,18,21-23H,8-9,12H2,1H3/t18-/m1/s1 |
| InChI Key | WVUGPBDGSNGOCB-GOSISDBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H21BrN2O2 |
| Molecular Weight | 389.30 g/mol |
| Exact Mass | 388.07864 g/mol |
| Topological Polar Surface Area (TPSA) | 57.30 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (1S)-1-(3-bromo-4-methoxyphenyl)-2-[2-(1H-indol-3-yl)ethylamino]ethanol](https://plantaedb.com/storage/docs/compounds/2023/11/1s-1-3-bromo-4-methoxyphenyl-2-2-1h-indol-3-ylethylaminoethanol.jpg "2D Structure of (1S)-1-(3-bromo-4-methoxyphenyl)-2-[2-(1H-indol-3-yl)ethylamino]ethanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.5150 | 51.50% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7153 | 71.53% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8287 | 82.87% |
| P-glycoprotein inhibitior | - | 0.5876 | 58.76% |
| P-glycoprotein substrate | + | 0.7306 | 73.06% |
| CYP3A4 substrate | + | 0.5945 | 59.45% |
| CYP2C9 substrate | - | 0.5470 | 54.70% |
| CYP2D6 substrate | + | 0.6696 | 66.96% |
| CYP3A4 inhibition | + | 0.5554 | 55.54% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.7924 | 79.24% |
| CYP2D6 inhibition | + | 0.6956 | 69.56% |
| CYP1A2 inhibition | + | 0.8005 | 80.05% |
| CYP2C8 inhibition | + | 0.6681 | 66.81% |
| CYP inhibitory promiscuity | + | 0.7826 | 78.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8310 | 83.10% |
| Carcinogenicity (trinary) | Non-required | 0.5634 | 56.34% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9903 | 99.03% |
| Skin irritation | - | 0.7242 | 72.42% |
| Skin corrosion | - | 0.9091 | 90.91% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9287 | 92.87% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.7175 | 71.75% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9399 | 93.99% |
| Acute Oral Toxicity (c) | III | 0.5786 | 57.86% |
| Estrogen receptor binding | + | 0.8270 | 82.70% |
| Androgen receptor binding | - | 0.6000 | 60.00% |
| Thyroid receptor binding | + | 0.6829 | 68.29% |
| Glucocorticoid receptor binding | + | 0.5931 | 59.31% |
| Aromatase binding | + | 0.7480 | 74.80% |
| PPAR gamma | + | 0.5361 | 53.61% |
| Honey bee toxicity | - | 0.7842 | 78.42% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6588 | 65.88% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.53% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.46% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL210 | P07550 | Beta-2 adrenergic receptor | 96.51% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.94% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 95.33% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.20% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.86% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 90.10% | 89.76% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.33% | 92.98% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.08% | 93.99% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 88.03% | 97.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.86% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.99% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.71% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.29% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.12% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.01% | 96.00% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 82.27% | 91.73% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.26% | 89.44% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.06% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.88% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11486061 |
| LOTUS | LTS0266254 |
| wikiData | Q105313772 |