1-quinolin-5-yl-4,9-dihydro-3H-pyrido[3,4-b]indole
| Internal ID | 45b8125c-e524-4f5f-94e2-c93c5e495eb7 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-quinolin-5-yl-4,9-dihydro-3H-pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H15N3/c1-2-8-18-14(5-1)16-10-12-22-19(20(16)23-18)15-6-3-9-17-13(15)7-4-11-21-17/h1-9,11,23H,10,12H2 |
| InChI Key | QSZTVPZYURJCMP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H15N3 |
| Molecular Weight | 297.40 g/mol |
| Exact Mass | 297.126597491 g/mol |
| Topological Polar Surface Area (TPSA) | 41.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-quinolin-5-yl-4,9-dihydro-3H-pyrido[3,4-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/1-quinolin-5-yl-49-dihydro-3h-pyrido34-bindole.jpg "2D Structure of 1-quinolin-5-yl-4,9-dihydro-3H-pyrido[3,4-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.6377 | 63.77% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7296 | 72.96% |
| OATP2B1 inhibitior | - | 0.7201 | 72.01% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8980 | 89.80% |
| P-glycoprotein inhibitior | - | 0.5401 | 54.01% |
| P-glycoprotein substrate | - | 0.6838 | 68.38% |
| CYP3A4 substrate | + | 0.6179 | 61.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7723 | 77.23% |
| CYP3A4 inhibition | + | 0.6304 | 63.04% |
| CYP2C9 inhibition | - | 0.8547 | 85.47% |
| CYP2C19 inhibition | - | 0.6603 | 66.03% |
| CYP2D6 inhibition | + | 0.5651 | 56.51% |
| CYP1A2 inhibition | + | 0.8309 | 83.09% |
| CYP2C8 inhibition | + | 0.6101 | 61.01% |
| CYP inhibitory promiscuity | + | 0.5202 | 52.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7901 | 79.01% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8217 | 82.17% |
| Skin irritation | - | 0.6105 | 61.05% |
| Skin corrosion | - | 0.8823 | 88.23% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7197 | 71.97% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8560 | 85.60% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6284 | 62.84% |
| Acute Oral Toxicity (c) | III | 0.5123 | 51.23% |
| Estrogen receptor binding | + | 0.9583 | 95.83% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.8175 | 81.75% |
| Glucocorticoid receptor binding | + | 0.7597 | 75.97% |
| Aromatase binding | + | 0.9145 | 91.45% |
| PPAR gamma | + | 0.8501 | 85.01% |
| Honey bee toxicity | - | 0.8832 | 88.32% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5431 | 54.31% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.85% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.12% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.55% | 91.49% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.55% | 92.98% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 93.54% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.52% | 91.11% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 92.81% | 85.49% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.36% | 92.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.74% | 96.67% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 89.25% | 96.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.51% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.67% | 93.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.05% | 91.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.84% | 96.39% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.64% | 89.92% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 86.05% | 96.47% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.44% | 93.81% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 84.25% | 88.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.50% | 97.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.15% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.14% | 90.08% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.74% | 80.96% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.46% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.11% | 98.59% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 81.51% | 93.92% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.59% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14542902 |
| LOTUS | LTS0112441 |
| wikiData | Q105227524 |