CID 54702732
| Internal ID | 55ea9ac5-fdfe-44f4-945c-115b38c7fd68 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroxyquinolines |
| IUPAC Name | N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide |
| SMILES (Canonical) | CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=C(C4=CC=CC=C4N(C3=O)C)O |
| SMILES (Isomeric) | CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=C(C4=CC=CC=C4N(C3=O)C)O |
| InChI | InChI=1S/C23H23N3O3/c1-14(27)24-12-11-16-15-7-3-5-9-19(15)25-20(16)13-18-22(28)17-8-4-6-10-21(17)26(2)23(18)29/h3-10,25,28H,11-13H2,1-2H3,(H,24,27) |
| InChI Key | XXLRISSQNXIRTP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H23N3O3 |
| Molecular Weight | 389.40 g/mol |
| Exact Mass | 389.17394160 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:199472 |
| N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9560 | 95.60% |
| Caco-2 | - | 0.7295 | 72.95% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8541 | 85.41% |
| OATP2B1 inhibitior | - | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.7674 | 76.74% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.7209 | 72.09% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8868 | 88.68% |
| P-glycoprotein inhibitior | + | 0.6342 | 63.42% |
| P-glycoprotein substrate | + | 0.7191 | 71.91% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.6685 | 66.85% |
| CYP2C9 inhibition | - | 0.8690 | 86.90% |
| CYP2C19 inhibition | - | 0.8602 | 86.02% |
| CYP2D6 inhibition | - | 0.7452 | 74.52% |
| CYP1A2 inhibition | - | 0.6114 | 61.14% |
| CYP2C8 inhibition | - | 0.5964 | 59.64% |
| CYP inhibitory promiscuity | - | 0.7502 | 75.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6448 | 64.48% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9865 | 98.65% |
| Skin irritation | - | 0.8309 | 83.09% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6507 | 65.07% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5501 | 55.01% |
| skin sensitisation | - | 0.9186 | 91.86% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8346 | 83.46% |
| Acute Oral Toxicity (c) | III | 0.5597 | 55.97% |
| Estrogen receptor binding | + | 0.8108 | 81.08% |
| Androgen receptor binding | + | 0.5721 | 57.21% |
| Thyroid receptor binding | + | 0.7069 | 70.69% |
| Glucocorticoid receptor binding | + | 0.8040 | 80.40% |
| Aromatase binding | + | 0.5208 | 52.08% |
| PPAR gamma | + | 0.7366 | 73.66% |
| Honey bee toxicity | - | 0.8784 | 87.84% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7832 | 78.32% |
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 |
|---|---|---|---|---|
| CHEMBL255 | P29275 | Adenosine A2b receptor | 99.47% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.49% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.86% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.08% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.72% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.60% | 96.39% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.43% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.81% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.67% | 83.10% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.49% | 90.93% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 82.43% | 84.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.63% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.53% | 97.00% |
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.
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| PubChem | 54702732 |
| LOTUS | LTS0206574 |
| wikiData | Q75066672 |