6-Bromo-2-(1,1-dimethyl-2-propen-1-yl)-N-methyl-1H-indole-3-ethanamine
| Internal ID | 4b88ccb1-b9bc-4393-a838-54938c4e15eb |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3 |
| InChI Key | GQHSCJUTJKLZPX-UHFFFAOYSA-N |
| Popularity | 33 references in papers |
| Molecular Formula | C16H21BrN2 |
| Molecular Weight | 321.25 g/mol |
| Exact Mass | 320.08881 g/mol |
| Topological Polar Surface Area (TPSA) | 27.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| Deformylflustrabromine |
| CHEMBL231592 |
| 474657-72-2 |
| 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine |
| N-(2-[6-bromo-2(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]ethyl)-N-methylamine |
| 24C2SY7KUV |
| SCHEMBL20741471 |
| CHEBI:188610 |
| DTXSID601046502 |
| BDBM50217055 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.6481 | 64.81% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6887 | 68.87% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8266 | 82.66% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7228 | 72.28% |
| P-glycoprotein inhibitior | - | 0.8843 | 88.43% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5626 | 56.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4732 | 47.32% |
| CYP3A4 inhibition | + | 0.7179 | 71.79% |
| CYP2C9 inhibition | - | 0.7334 | 73.34% |
| CYP2C19 inhibition | - | 0.5084 | 50.84% |
| CYP2D6 inhibition | - | 0.7907 | 79.07% |
| CYP1A2 inhibition | - | 0.5493 | 54.93% |
| CYP2C8 inhibition | + | 0.6393 | 63.93% |
| CYP inhibitory promiscuity | + | 0.5500 | 55.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8422 | 84.22% |
| Carcinogenicity (trinary) | Non-required | 0.6357 | 63.57% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9195 | 91.95% |
| Skin irritation | - | 0.7265 | 72.65% |
| Skin corrosion | - | 0.8627 | 86.27% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7806 | 78.06% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7487 | 74.87% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9377 | 93.77% |
| Acute Oral Toxicity (c) | III | 0.5739 | 57.39% |
| Estrogen receptor binding | + | 0.8479 | 84.79% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.7037 | 70.37% |
| Glucocorticoid receptor binding | + | 0.6119 | 61.19% |
| Aromatase binding | + | 0.7449 | 74.49% |
| PPAR gamma | + | 0.7706 | 77.06% |
| Honey bee toxicity | - | 0.8094 | 80.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.02% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.94% | 89.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.74% | 98.59% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.41% | 91.49% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 89.52% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.36% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.25% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.66% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.05% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.81% | 97.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.77% | 97.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.16% | 94.01% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.10% | 89.92% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.97% | 80.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.70% | 89.34% |
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 | 637026 |
| LOTUS | LTS0128823 |
| wikiData | Q5264123 |