methyl 4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate
| Internal ID | 019523d4-0fa9-4c05-910f-dc860581efa4 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | methyl 4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate |
| SMILES (Canonical) | COC(=O)C1=C(NC2=CC=CC=C2C1=O)C3=CC=CN3 |
| SMILES (Isomeric) | COC(=O)C1=C(NC2=CC=CC=C2C1=O)C3=CC=CN3 |
| InChI | InChI=1S/C15H12N2O3/c1-20-15(19)12-13(11-7-4-8-16-11)17-10-6-3-2-5-9(10)14(12)18/h2-8,16H,1H3,(H,17,18) |
| InChI Key | JLCJALWTWUFLMZ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H12N2O3 |
| Molecular Weight | 268.27 g/mol |
| Exact Mass | 268.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 71.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.6126 | 61.26% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8991 | 89.91% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8877 | 88.77% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6828 | 68.28% |
| P-glycoprotein inhibitior | - | 0.7631 | 76.31% |
| P-glycoprotein substrate | - | 0.8226 | 82.26% |
| CYP3A4 substrate | + | 0.5845 | 58.45% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.5461 | 54.61% |
| CYP2C9 inhibition | - | 0.7431 | 74.31% |
| CYP2C19 inhibition | + | 0.5119 | 51.19% |
| CYP2D6 inhibition | - | 0.7583 | 75.83% |
| CYP1A2 inhibition | + | 0.8780 | 87.80% |
| CYP2C8 inhibition | + | 0.4782 | 47.82% |
| CYP inhibitory promiscuity | + | 0.5709 | 57.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4920 | 49.20% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8255 | 82.55% |
| Skin irritation | - | 0.8713 | 87.13% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7324 | 73.24% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9403 | 94.03% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4656 | 46.56% |
| Acute Oral Toxicity (c) | III | 0.5745 | 57.45% |
| Estrogen receptor binding | + | 0.7772 | 77.72% |
| Androgen receptor binding | + | 0.8159 | 81.59% |
| Thyroid receptor binding | + | 0.5745 | 57.45% |
| Glucocorticoid receptor binding | + | 0.8313 | 83.13% |
| Aromatase binding | + | 0.8251 | 82.51% |
| PPAR gamma | + | 0.6394 | 63.94% |
| Honey bee toxicity | - | 0.9355 | 93.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8203 | 82.03% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.35% | 94.45% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.48% | 92.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.15% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.86% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.34% | 99.23% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 84.96% | 98.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.28% | 85.14% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.11% | 81.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71495071 |
| LOTUS | LTS0009871 |
| wikiData | Q105130616 |