9-[(4-methylsulfanyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole
| Internal ID | 1b3f38a2-258a-4c20-9e3c-c475bb654b6c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 9-[(4-methylsulfanyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14N4S/c1-21-16-13(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 | MEQYRRCMVMJZDO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14N4S |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.09391764 g/mol |
| Topological Polar Surface Area (TPSA) | 71.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 9-[(4-methylsulfanyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/9-4-methylsulfanyl-1h-imidazol-5-ylmethylpyrido34-bindole.jpg "2D Structure of 9-[(4-methylsulfanyl-1H-imidazol-5-yl)methyl]pyrido[3,4-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | + | 0.7939 | 79.39% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.3749 | 37.49% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9286 | 92.86% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7745 | 77.45% |
| P-glycoprotein inhibitior | - | 0.7735 | 77.35% |
| P-glycoprotein substrate | - | 0.5507 | 55.07% |
| CYP3A4 substrate | + | 0.5468 | 54.68% |
| CYP2C9 substrate | - | 0.8068 | 80.68% |
| CYP2D6 substrate | - | 0.8417 | 84.17% |
| CYP3A4 inhibition | - | 0.6202 | 62.02% |
| CYP2C9 inhibition | - | 0.7239 | 72.39% |
| CYP2C19 inhibition | + | 0.5178 | 51.78% |
| CYP2D6 inhibition | - | 0.5165 | 51.65% |
| CYP1A2 inhibition | + | 0.8484 | 84.84% |
| CYP2C8 inhibition | + | 0.8309 | 83.09% |
| CYP inhibitory promiscuity | + | 0.9347 | 93.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5532 | 55.32% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8154 | 81.54% |
| Skin irritation | - | 0.6720 | 67.20% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4145 | 41.45% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8717 | 87.17% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8595 | 85.95% |
| Acute Oral Toxicity (c) | III | 0.5323 | 53.23% |
| Estrogen receptor binding | + | 0.9598 | 95.98% |
| Androgen receptor binding | + | 0.5848 | 58.48% |
| Thyroid receptor binding | + | 0.8707 | 87.07% |
| Glucocorticoid receptor binding | + | 0.8593 | 85.93% |
| Aromatase binding | + | 0.9219 | 92.19% |
| PPAR gamma | + | 0.7456 | 74.56% |
| Honey bee toxicity | - | 0.8752 | 87.52% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7330 | 73.30% |
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 | 97.62% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.94% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 88.06% | 89.44% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.77% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.82% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.18% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.88% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.79% | 96.67% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.67% | 85.49% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.62% | 93.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.93% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.52% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.38% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.25% | 93.99% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 80.80% | 95.50% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.74% | 93.81% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 80.48% | 91.00% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 80.20% | 87.50% |
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 | 10447161 |
| LOTUS | LTS0259987 |
| wikiData | Q105162375 |