6-bromo-1-ethyl-9H-pyrido[3,4-b]indole
| Internal ID | 54f72093-9bde-4956-b7cc-09800b5958a9 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 6-bromo-1-ethyl-9H-pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H11BrN2/c1-2-11-13-9(5-6-15-11)10-7-8(14)3-4-12(10)16-13/h3-7,16H,2H2,1H3 |
| InChI Key | HXQMQNDXVQVJGG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H11BrN2 |
| Molecular Weight | 275.14 g/mol |
| Exact Mass | 274.01056 g/mol |
| Topological Polar Surface Area (TPSA) | 28.70 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 6-bromo-1-ethyl-9H-pyrido[3,4-b]indole |
| SCHEMBL6123367 |
| 6-bromo-1-ethyl-9h-b-carboline |
| DTXSID10552964 |
| HXQMQNDXVQVJGG-UHFFFAOYSA-N |
| 6-Bromo-1-ethyl-9H-beta-carboline |
| 6-Bromo-1-ethyl-9H-I(2)-carboline |
| InChI=1/C13H11BrN2/c1-2-11-13-9(5-6-15-11)10-7-8(14)3-4-12(10)16-13/h3-7,16H,2H2,1H |
![2D Structure of 6-bromo-1-ethyl-9H-pyrido[3,4-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/6-bromo-1-ethyl-9h-pyrido34-bindole.jpg "2D Structure of 6-bromo-1-ethyl-9H-pyrido[3,4-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7271 | 72.71% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4417 | 44.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.4651 | 46.51% |
| P-glycoprotein inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein substrate | - | 0.6416 | 64.16% |
| CYP3A4 substrate | - | 0.5534 | 55.34% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | + | 0.7478 | 74.78% |
| CYP2C9 inhibition | + | 0.5548 | 55.48% |
| CYP2C19 inhibition | + | 0.6318 | 63.18% |
| CYP2D6 inhibition | - | 0.6870 | 68.70% |
| CYP1A2 inhibition | + | 0.9004 | 90.04% |
| CYP2C8 inhibition | + | 0.5642 | 56.42% |
| CYP inhibitory promiscuity | + | 0.8041 | 80.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7818 | 78.18% |
| Carcinogenicity (trinary) | Non-required | 0.7264 | 72.64% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | - | 0.7316 | 73.16% |
| Skin irritation | - | 0.7653 | 76.53% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4685 | 46.85% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | - | 0.7574 | 75.74% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7970 | 79.70% |
| Acute Oral Toxicity (c) | III | 0.4761 | 47.61% |
| Estrogen receptor binding | + | 0.9314 | 93.14% |
| Androgen receptor binding | + | 0.7669 | 76.69% |
| Thyroid receptor binding | + | 0.6464 | 64.64% |
| Glucocorticoid receptor binding | + | 0.8155 | 81.55% |
| Aromatase binding | + | 0.6715 | 67.15% |
| PPAR gamma | + | 0.5977 | 59.77% |
| Honey bee toxicity | - | 0.9379 | 93.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8271 | 82.71% |
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 |
|---|---|---|---|---|
| CHEMBL202 | P00374 | Dihydrofolate reductase | 96.72% | 89.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.34% | 97.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 91.86% | 96.11% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 91.07% | 93.24% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.77% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.68% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.52% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.91% | 93.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.55% | 98.59% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.52% | 92.94% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 87.10% | 93.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.81% | 98.95% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.44% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.74% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 83.35% | 89.76% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 83.19% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.05% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.92% | 89.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.97% | 93.65% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 81.80% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.73% | 94.75% |
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 | 13942345 |
| LOTUS | LTS0267575 |
| wikiData | Q105157743 |