9-[(4-methylsulfinyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole
| Internal ID | b51733e0-954b-47f7-acda-98c16048eace |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 9-[(4-methylsulfinyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14N4OS/c1-22(21)16-13(18-10-19-16)9-20-14-5-3-2-4-11(14)12-6-7-17-8-15(12)20/h2-8,10H,9H2,1H3,(H,18,19) |
| InChI Key | NUHYIZQBMKHEAZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14N4OS |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.08883226 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 9-[(4-methylsulfinyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/9-4-methylsulfinyl-1h-imidazol-5-ylmethylpyrido34-bindole.jpg "2D Structure of 9-[(4-methylsulfinyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.8008 | 80.08% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5734 | 57.34% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9347 | 93.47% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8203 | 82.03% |
| P-glycoprotein inhibitior | - | 0.7700 | 77.00% |
| P-glycoprotein substrate | - | 0.5598 | 55.98% |
| CYP3A4 substrate | + | 0.5536 | 55.36% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.7482 | 74.82% |
| CYP2C9 inhibition | - | 0.7740 | 77.40% |
| CYP2C19 inhibition | - | 0.5597 | 55.97% |
| CYP2D6 inhibition | - | 0.8354 | 83.54% |
| CYP1A2 inhibition | + | 0.5636 | 56.36% |
| CYP2C8 inhibition | + | 0.7156 | 71.56% |
| CYP inhibitory promiscuity | + | 0.7911 | 79.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5968 | 59.68% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9221 | 92.21% |
| Skin irritation | - | 0.7312 | 73.12% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | + | 0.6546 | 65.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4745 | 47.45% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8245 | 82.45% |
| Acute Oral Toxicity (c) | III | 0.6094 | 60.94% |
| Estrogen receptor binding | + | 0.9402 | 94.02% |
| Androgen receptor binding | + | 0.5486 | 54.86% |
| Thyroid receptor binding | + | 0.7630 | 76.30% |
| Glucocorticoid receptor binding | + | 0.7357 | 73.57% |
| Aromatase binding | + | 0.8854 | 88.54% |
| PPAR gamma | + | 0.6733 | 67.33% |
| Honey bee toxicity | - | 0.8902 | 89.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.3991 | 39.91% |
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 | 96.96% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.01% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.38% | 94.45% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 89.16% | 96.47% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.68% | 89.44% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.64% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.51% | 85.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.06% | 98.75% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 86.05% | 93.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.31% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.64% | 96.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.14% | 93.65% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.85% | 89.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.48% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.48% | 94.73% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.57% | 87.50% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 81.50% | 91.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.24% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.00% | 90.00% |
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 | 15410361 |
| LOTUS | LTS0084476 |
| wikiData | Q105185884 |