5-bromo-1-[1-(methylamino)-2-methylsulfanylethyl]-9H-pyrido[3,4-b]indol-6-ol
| Internal ID | 1db8a24a-76c7-4770-b330-604dc1ac15f3 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 5-bromo-1-[1-(methylamino)-2-methylsulfanylethyl]-9H-pyrido[3,4-b]indol-6-ol |
| SMILES (Canonical) | CNC(CSC)C1=NC=CC2=C1NC3=C2C(=C(C=C3)O)Br |
| SMILES (Isomeric) | CNC(CSC)C1=NC=CC2=C1NC3=C2C(=C(C=C3)O)Br |
| InChI | InChI=1S/C15H16BrN3OS/c1-17-10(7-21-2)15-14-8(5-6-18-15)12-9(19-14)3-4-11(20)13(12)16/h3-6,10,17,19-20H,7H2,1-2H3 |
| InChI Key | RGJZFVKMTLBCJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16BrN3OS |
| Molecular Weight | 366.30 g/mol |
| Exact Mass | 365.01975 g/mol |
| Topological Polar Surface Area (TPSA) | 86.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-bromo-1-[1-(methylamino)-2-methylsulfanylethyl]-9H-pyrido[3,4-b]indol-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5-bromo-1-1-methylamino-2-methylsulfanylethyl-9h-pyrido34-bindol-6-ol.jpg "2D Structure of 5-bromo-1-[1-(methylamino)-2-methylsulfanylethyl]-9H-pyrido[3,4-b]indol-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | - | 0.7070 | 70.70% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4000 | 40.00% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7014 | 70.14% |
| P-glycoprotein inhibitior | - | 0.8341 | 83.41% |
| P-glycoprotein substrate | + | 0.5589 | 55.89% |
| CYP3A4 substrate | + | 0.5351 | 53.51% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.6591 | 65.91% |
| CYP3A4 inhibition | + | 0.7547 | 75.47% |
| CYP2C9 inhibition | - | 0.5484 | 54.84% |
| CYP2C19 inhibition | + | 0.5451 | 54.51% |
| CYP2D6 inhibition | + | 0.5193 | 51.93% |
| CYP1A2 inhibition | + | 0.7896 | 78.96% |
| CYP2C8 inhibition | + | 0.7093 | 70.93% |
| CYP inhibitory promiscuity | + | 0.8655 | 86.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6154 | 61.54% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.7591 | 75.91% |
| Skin corrosion | - | 0.9080 | 90.80% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5438 | 54.38% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8343 | 83.43% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6850 | 68.50% |
| Acute Oral Toxicity (c) | III | 0.4949 | 49.49% |
| Estrogen receptor binding | + | 0.8222 | 82.22% |
| Androgen receptor binding | + | 0.8416 | 84.16% |
| Thyroid receptor binding | + | 0.8223 | 82.23% |
| Glucocorticoid receptor binding | + | 0.8771 | 87.71% |
| Aromatase binding | + | 0.7891 | 78.91% |
| PPAR gamma | + | 0.7457 | 74.57% |
| Honey bee toxicity | - | 0.8511 | 85.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8455 | 84.55% |
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 | 98.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.95% | 94.45% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 95.37% | 93.24% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.89% | 91.49% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.79% | 95.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.14% | 89.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.18% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.71% | 96.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.00% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.02% | 98.59% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.90% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.83% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.77% | 85.30% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.73% | 97.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.54% | 98.95% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 87.45% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.17% | 93.10% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.95% | 91.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.86% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.97% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.58% | 98.75% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.48% | 91.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.00% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.83% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.49% | 96.67% |
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 | 21635116 |
| LOTUS | LTS0233773 |
| wikiData | Q105235922 |