7-bromo-9-[(4-methylsulfanyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole
| Internal ID | 2837c681-4daf-423b-9ed0-9e335f4535d8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 7-bromo-9-[(4-methylsulfanyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H13BrN4S/c1-22-16-13(19-9-20-16)8-21-14-6-10(17)2-3-11(14)12-4-5-18-7-15(12)21/h2-7,9H,8H2,1H3,(H,19,20) |
| InChI Key | YZHAEUGBQYUUGB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H13BrN4S |
| Molecular Weight | 373.30 g/mol |
| Exact Mass | 372.00443 g/mol |
| Topological Polar Surface Area (TPSA) | 71.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-bromo-9-[(4-methylsulfanyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/7-bromo-9-4-methylsulfanyl-1h-imidazol-5-ylmethylpyrido34-bindole.jpg "2D Structure of 7-bromo-9-[(4-methylsulfanyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.7830 | 78.30% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6726 | 67.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6711 | 67.11% |
| P-glycoprotein inhibitior | - | 0.7123 | 71.23% |
| P-glycoprotein substrate | - | 0.5181 | 51.81% |
| CYP3A4 substrate | + | 0.5345 | 53.45% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | + | 0.6883 | 68.83% |
| CYP2C9 inhibition | + | 0.5584 | 55.84% |
| CYP2C19 inhibition | + | 0.6548 | 65.48% |
| CYP2D6 inhibition | + | 0.5432 | 54.32% |
| CYP1A2 inhibition | + | 0.8926 | 89.26% |
| CYP2C8 inhibition | + | 0.8491 | 84.91% |
| CYP inhibitory promiscuity | + | 0.9639 | 96.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9318 | 93.18% |
| Carcinogenicity (trinary) | Non-required | 0.5712 | 57.12% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9508 | 95.08% |
| Skin irritation | - | 0.7327 | 73.27% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6765 | 67.65% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9232 | 92.32% |
| Acute Oral Toxicity (c) | III | 0.5568 | 55.68% |
| Estrogen receptor binding | + | 0.9198 | 91.98% |
| Androgen receptor binding | + | 0.6372 | 63.72% |
| Thyroid receptor binding | + | 0.8793 | 87.93% |
| Glucocorticoid receptor binding | + | 0.8695 | 86.95% |
| Aromatase binding | + | 0.9122 | 91.22% |
| PPAR gamma | + | 0.8526 | 85.26% |
| Honey bee toxicity | - | 0.8464 | 84.64% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9064 | 90.64% |
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 |
|---|---|---|---|---|
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.11% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.08% | 94.45% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 96.78% | 93.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 94.03% | 96.11% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 93.66% | 89.92% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.33% | 93.40% |
| CHEMBL240 | Q12809 | HERG | 91.25% | 89.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.24% | 94.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.98% | 92.29% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.75% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.39% | 89.62% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.97% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.50% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.24% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.11% | 89.44% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.76% | 91.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.48% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.30% | 90.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.79% | 90.71% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 82.46% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.07% | 96.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.29% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.20% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10361967 |
| LOTUS | LTS0118362 |
| wikiData | Q105369218 |