9H-Pyrido(3,4-b)indole, 1-(6-quinolinyl)-, hemihydrate
| Internal ID | 1c4a200a-f6ec-4f7a-aedb-e8e7ea09694b |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-quinolin-6-yl-9H-pyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H13N3/c1-2-6-18-15(5-1)16-9-11-22-19(20(16)23-18)14-7-8-17-13(12-14)4-3-10-21-17/h1-12,23H |
| InChI Key | TXUQARZKYUCCOX-UHFFFAOYSA-N |
| Popularity | 5 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 |
| 9H-Pyrido(3,4-b)indole, 1-(6-quinolinyl)-, hemihydrate |
| 1-(Quinolin-6'-yl)-beta-carboline hemihydrate |
| 1-(6-Quinolinyl)-9H-pyrido(3,4-b)indole hemihydrate |
| 85412-79-9 |
| DTXSID10234632 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.4907 | 49.07% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7140 | 71.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9326 | 93.26% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9263 | 92.63% |
| P-glycoprotein inhibitior | - | 0.5942 | 59.42% |
| P-glycoprotein substrate | - | 0.8040 | 80.40% |
| CYP3A4 substrate | + | 0.5471 | 54.71% |
| 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 | + | 0.9013 | 90.13% |
| 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 | + | 0.8608 | 86.08% |
| Skin irritation | + | 0.5752 | 57.52% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | + | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4150 | 41.50% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6699 | 66.99% |
| skin sensitisation | - | 0.8640 | 86.40% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7242 | 72.42% |
| Acute Oral Toxicity (c) | III | 0.4974 | 49.74% |
| Estrogen receptor binding | + | 0.9783 | 97.83% |
| Androgen receptor binding | + | 0.9409 | 94.09% |
| Thyroid receptor binding | + | 0.8950 | 89.50% |
| Glucocorticoid receptor binding | + | 0.9162 | 91.62% |
| Aromatase binding | + | 0.9518 | 95.18% |
| PPAR gamma | + | 0.8470 | 84.70% |
| Honey bee toxicity | - | 0.8995 | 89.95% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.42% | 89.76% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 98.13% | 92.98% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.36% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.28% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.52% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.48% | 94.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.24% | 92.97% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.85% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.40% | 89.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.34% | 97.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.66% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.55% | 91.71% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 90.44% | 85.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.84% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.73% | 98.59% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 89.44% | 81.14% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 88.99% | 93.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.84% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.81% | 92.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.48% | 92.94% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.36% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.23% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.76% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.69% | 93.99% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 86.66% | 95.12% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 86.59% | 95.71% |
| CHEMBL5393 | Q9UNQ0 | ATP-binding cassette sub-family G member 2 | 86.54% | 97.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.47% | 93.31% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.23% | 89.44% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 84.82% | 93.92% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 84.78% | 93.24% |
| CHEMBL1944 | P08473 | Neprilysin | 84.21% | 92.63% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 84.20% | 96.47% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.97% | 96.39% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.31% | 100.00% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 82.44% | 95.50% |
| CHEMBL4158 | P49327 | Fatty acid synthase | 82.43% | 82.50% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 82.09% | 85.00% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 81.95% | 91.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.89% | 88.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.03% | 96.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.76% | 88.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.74% | 99.15% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.70% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.15% | 92.29% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 821355 |
| LOTUS | LTS0229427 |
| wikiData | Q83116448 |