3-[(3S,4S)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one
| Internal ID | 91a2185f-d5cf-48b2-9c21-c7d1bdca3a92 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives |
| IUPAC Name | 3-[(3S,4S)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one |
| SMILES (Canonical) | COC1=CC2=C(C=CN=C2C=C1)C(=O)CCC3CCNCC3C=C |
| SMILES (Isomeric) | COC1=CC2=C(C=CN=C2C=C1)C(=O)CC[C@H]3CCNC[C@H]3C=C |
| InChI | InChI=1S/C20H24N2O2/c1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19/h3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3/t14-,15+/m1/s1 |
| InChI Key | DKRSEIPLAZTSFD-CABCVRRESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24N2O2 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,4S)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/3-3s4s-3-ethenylpiperidin-4-yl-1-6-methoxyquinolin-4-ylpropan-1-one.jpg "2D Structure of 3-[(3S,4S)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5950 | 59.50% |
| Blood Brain Barrier | + | 0.8538 | 85.38% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8341 | 83.41% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9030 | 90.30% |
| P-glycoprotein inhibitior | - | 0.4304 | 43.04% |
| P-glycoprotein substrate | - | 0.5086 | 50.86% |
| CYP3A4 substrate | + | 0.6027 | 60.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4207 | 42.07% |
| CYP3A4 inhibition | + | 0.7164 | 71.64% |
| CYP2C9 inhibition | - | 0.7763 | 77.63% |
| CYP2C19 inhibition | - | 0.7427 | 74.27% |
| CYP2D6 inhibition | + | 0.5312 | 53.12% |
| CYP1A2 inhibition | + | 0.5227 | 52.27% |
| CYP2C8 inhibition | + | 0.5259 | 52.59% |
| CYP inhibitory promiscuity | - | 0.5865 | 58.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6385 | 63.85% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | - | 0.6792 | 67.92% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9009 | 90.09% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8613 | 86.13% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8241 | 82.41% |
| Acute Oral Toxicity (c) | III | 0.5568 | 55.68% |
| Estrogen receptor binding | - | 0.6474 | 64.74% |
| Androgen receptor binding | + | 0.5645 | 56.45% |
| Thyroid receptor binding | - | 0.5052 | 50.52% |
| Glucocorticoid receptor binding | - | 0.4658 | 46.58% |
| Aromatase binding | + | 0.6392 | 63.92% |
| PPAR gamma | - | 0.5347 | 53.47% |
| Honey bee toxicity | - | 0.8174 | 81.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6598 | 65.98% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.04% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.35% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 95.28% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.38% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.30% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.03% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.16% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.64% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.43% | 95.89% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.13% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.52% | 97.36% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.52% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.98% | 90.24% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.39% | 85.31% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.15% | 91.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.15% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.79% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.55% | 89.00% |
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