7-bromo-9-[[4-[(R)-methylsulfinyl]-1H-imidazol-5-yl]methyl]pyrido[3,4-b]indole
| Internal ID | 75aabdc2-e589-402d-ba76-4ea09b31117d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 7-bromo-9-[[4-[(R)-methylsulfinyl]-1H-imidazol-5-yl]methyl]pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H13BrN4OS/c1-23(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)/t23-/m1/s1 |
| InChI Key | DJJPCRDJWUYAND-HSZRJFAPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H13BrN4OS |
| Molecular Weight | 389.30 g/mol |
| Exact Mass | 387.99934 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-bromo-9-[[4-[(R)-methylsulfinyl]-1H-imidazol-5-yl]methyl]pyrido[3,4-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/7-bromo-9-4-r-methylsulfinyl-1h-imidazol-5-ylmethylpyrido34-bindole.jpg "2D Structure of 7-bromo-9-[[4-[(R)-methylsulfinyl]-1H-imidazol-5-yl]methyl]pyrido[3,4-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.7759 | 77.59% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.7281 | 72.81% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9316 | 93.16% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6835 | 68.35% |
| P-glycoprotein inhibitior | - | 0.7426 | 74.26% |
| P-glycoprotein substrate | - | 0.5223 | 52.23% |
| CYP3A4 substrate | + | 0.5428 | 54.28% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | + | 0.5464 | 54.64% |
| CYP2C9 inhibition | - | 0.6264 | 62.64% |
| CYP2C19 inhibition | + | 0.5249 | 52.49% |
| CYP2D6 inhibition | - | 0.7436 | 74.36% |
| CYP1A2 inhibition | + | 0.6719 | 67.19% |
| CYP2C8 inhibition | + | 0.7488 | 74.88% |
| CYP inhibitory promiscuity | + | 0.9020 | 90.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9836 | 98.36% |
| Skin irritation | - | 0.7510 | 75.10% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4102 | 41.02% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8299 | 82.99% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9027 | 90.27% |
| Acute Oral Toxicity (c) | III | 0.6080 | 60.80% |
| Estrogen receptor binding | + | 0.8918 | 89.18% |
| Androgen receptor binding | + | 0.5838 | 58.38% |
| Thyroid receptor binding | + | 0.7651 | 76.51% |
| Glucocorticoid receptor binding | + | 0.7347 | 73.47% |
| Aromatase binding | + | 0.8718 | 87.18% |
| PPAR gamma | + | 0.7692 | 76.92% |
| Honey bee toxicity | - | 0.8595 | 85.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8302 | 83.02% |
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 |
|---|---|---|---|---|
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 97.50% | 93.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.34% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.32% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 94.77% | 89.92% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 94.38% | 96.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.80% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.52% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.88% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.42% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.58% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.03% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.74% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.66% | 89.44% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.44% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.07% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.72% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.16% | 93.99% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.91% | 96.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.89% | 97.00% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 81.37% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.32% | 94.73% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.11% | 91.38% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.11% | 85.49% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.09% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162940307 |
| LOTUS | LTS0109731 |
| wikiData | Q104982304 |