Marinoquinoline F
| Internal ID | fb5c1793-22b8-4897-8e98-a56a6d282e4c |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 1H-indol-3-yl(3H-pyrrolo[2,3-c]quinolin-4-yl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H13N3O/c24-20(15-11-22-16-7-3-1-6-13(15)16)19-18-14(9-10-21-18)12-5-2-4-8-17(12)23-19/h1-11,21-22H |
| InChI Key | LLIFNBFVMVAQMZ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H13N3O |
| Molecular Weight | 311.30 g/mol |
| Exact Mass | 311.105862047 g/mol |
| Topological Polar Surface Area (TPSA) | 61.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:67844 |
| CHEMBL1773682 |
| BDBM50603972 |
| Q27136320 |
| (1h-indol-3-yl)(3h-pyrrolo[2,3-c]quinolin-4-yl)-methanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5058 | 50.58% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7553 | 75.53% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9391 | 93.91% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8276 | 82.76% |
| P-glycoprotein inhibitior | - | 0.5666 | 56.66% |
| P-glycoprotein substrate | - | 0.8880 | 88.80% |
| CYP3A4 substrate | - | 0.5290 | 52.90% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.5644 | 56.44% |
| CYP2C9 inhibition | - | 0.7339 | 73.39% |
| CYP2C19 inhibition | - | 0.6027 | 60.27% |
| CYP2D6 inhibition | - | 0.5405 | 54.05% |
| CYP1A2 inhibition | + | 0.9043 | 90.43% |
| CYP2C8 inhibition | + | 0.6706 | 67.06% |
| CYP inhibitory promiscuity | + | 0.7500 | 75.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7262 | 72.62% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | + | 0.6004 | 60.04% |
| Skin irritation | - | 0.6766 | 67.66% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5764 | 57.64% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9225 | 92.25% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5866 | 58.66% |
| Acute Oral Toxicity (c) | III | 0.6742 | 67.42% |
| Estrogen receptor binding | + | 0.9583 | 95.83% |
| Androgen receptor binding | + | 0.8200 | 82.00% |
| Thyroid receptor binding | + | 0.8362 | 83.62% |
| Glucocorticoid receptor binding | + | 0.9101 | 91.01% |
| Aromatase binding | + | 0.9429 | 94.29% |
| PPAR gamma | + | 0.8490 | 84.90% |
| Honey bee toxicity | - | 0.9182 | 91.82% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.8260 | 82.60% |
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 |
|---|---|---|---|---|
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.31% | 92.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.92% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.61% | 91.11% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.85% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.55% | 99.23% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.92% | 96.47% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.03% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.70% | 89.44% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.53% | 97.00% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 82.81% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.83% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.58% | 93.03% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.45% | 81.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.67% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52952102 |
| LOTUS | LTS0113913 |
| wikiData | Q27136320 |