1-(7-bromo-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methyl-2-phenylethanamine
| Internal ID | a351f7af-5749-45e1-a7ea-69e0f3fc2699 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-(7-bromo-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methyl-2-phenylethanamine |
| SMILES (Canonical) | CNC(CC1=CC=CC=C1)C2C3=C(CCN2C)C4=C(N3)C=C(C=C4)Br |
| SMILES (Isomeric) | CNC(CC1=CC=CC=C1)C2C3=C(CCN2C)C4=C(N3)C=C(C=C4)Br |
| InChI | InChI=1S/C21H24BrN3/c1-23-19(12-14-6-4-3-5-7-14)21-20-17(10-11-25(21)2)16-9-8-15(22)13-18(16)24-20/h3-9,13,19,21,23-24H,10-12H2,1-2H3 |
| InChI Key | GQLYEEKJRNBWHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24BrN3 |
| Molecular Weight | 398.30 g/mol |
| Exact Mass | 397.11536 g/mol |
| Topological Polar Surface Area (TPSA) | 31.10 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 1-(7-bromo-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methyl-2-phenylethanamine](https://plantaedb.com/storage/docs/compounds/2023/11/1-7-bromo-2-methyl-1349-tetrahydropyrido34-bindol-1-yl-n-methyl-2-phenylethanamine.jpg "2D Structure of 1-(7-bromo-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-N-methyl-2-phenylethanamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 98.49% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.66% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.83% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.80% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.34% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.25% | 93.40% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.42% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.23% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.80% | 95.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.77% | 91.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.48% | 93.67% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 87.17% | 95.34% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.94% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.79% | 89.62% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.20% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.14% | 91.11% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.04% | 80.33% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 85.43% | 97.15% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.31% | 97.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.43% | 93.81% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.86% | 98.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.67% | 94.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.53% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.30% | 98.59% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.90% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.78% | 98.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.39% | 97.31% |
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| PubChem | 75251430 |
| LOTUS | LTS0079299 |
| wikiData | Q105107177 |