1-quinolin-5-yl-9H-pyrido[3,4-b]indole
| Internal ID | b3921994-f889-412b-a301-422c11a25058 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-quinolin-5-yl-9H-pyrido[3,4-b]indole |
| SMILES (Canonical) | C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=C5C=CC=NC5=CC=C4 |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=C5C=CC=NC5=CC=C4 |
| InChI | InChI=1S/C20H13N3/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/h1-12,23H |
| InChI Key | KEBRTHWTDSZREG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H13N3 |
| Molecular Weight | 295.30 g/mol |
| Exact Mass | 295.110947427 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-quinolin-5-yl-9H-pyrido[3,4-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/1-quinolin-5-yl-9h-pyrido34-bindole.jpg "2D Structure of 1-quinolin-5-yl-9H-pyrido[3,4-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6060 | 60.60% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7140 | 71.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9347 | 93.47% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | - | 0.6862 | 68.62% |
| P-glycoprotein substrate | - | 0.6721 | 67.21% |
| CYP3A4 substrate | + | 0.5533 | 55.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6983 | 69.83% |
| CYP3A4 inhibition | + | 0.6097 | 60.97% |
| CYP2C9 inhibition | - | 0.5482 | 54.82% |
| CYP2C19 inhibition | + | 0.6015 | 60.15% |
| CYP2D6 inhibition | + | 0.5767 | 57.67% |
| CYP1A2 inhibition | + | 0.9458 | 94.58% |
| CYP2C8 inhibition | + | 0.7909 | 79.09% |
| CYP inhibitory promiscuity | + | 0.8086 | 80.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7098 | 70.98% |
| Eye corrosion | - | 0.9697 | 96.97% |
| Eye irritation | + | 0.8631 | 86.31% |
| Skin irritation | + | 0.5752 | 57.52% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6824 | 68.24% |
| skin sensitisation | - | 0.8640 | 86.40% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6333 | 63.33% |
| Acute Oral Toxicity (c) | III | 0.4974 | 49.74% |
| Estrogen receptor binding | + | 0.9769 | 97.69% |
| Androgen receptor binding | + | 0.8896 | 88.96% |
| Thyroid receptor binding | + | 0.8852 | 88.52% |
| Glucocorticoid receptor binding | + | 0.8745 | 87.45% |
| Aromatase binding | + | 0.9698 | 96.98% |
| PPAR gamma | + | 0.9101 | 91.01% |
| Honey bee toxicity | - | 0.8548 | 85.48% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4452 | 44.52% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.44% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.48% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.78% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.78% | 92.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL5903 | Q04771 | Activin receptor type-1 | 91.19% | 89.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.06% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.81% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.13% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.05% | 85.14% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 89.74% | 96.47% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.72% | 97.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.48% | 88.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.89% | 92.98% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.21% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.08% | 94.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.94% | 96.39% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.91% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 85.19% | 89.76% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 84.89% | 95.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.67% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.45% | 91.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.84% | 93.10% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.20% | 85.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.16% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.12% | 98.75% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 81.94% | 96.42% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.67% | 94.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.26% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.25% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14542903 |
| LOTUS | LTS0246785 |
| wikiData | Q105139867 |