4-Oxo-1,4-dihydro-quinoline-3-carboxamide
| Internal ID | b28dbdb5-bd3d-416d-a866-a96f573afd06 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxamides > Quinoline-3-carboxamides |
| IUPAC Name | 4-oxo-1H-quinoline-3-carboxamide |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=O)C(=CN2)C(=O)N |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=O)C(=CN2)C(=O)N |
| InChI | InChI=1S/C10H8N2O2/c11-10(14)7-5-12-8-4-2-1-3-6(8)9(7)13/h1-5H,(H2,11,14)(H,12,13) |
| InChI Key | CVAWACBLSANHSQ-UHFFFAOYSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C10H8N2O2 |
| Molecular Weight | 188.18 g/mol |
| Exact Mass | 188.058577502 g/mol |
| Topological Polar Surface Area (TPSA) | 72.20 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 4-oxo-1H-quinoline-3-carboxamide |
| 4-oxo-1,4-dihydro-quinoline-3-carboxamide |
| 103914-79-0 |
| SCHEMBL1165508 |
| 4-hydroxyquinoline-3-carboxamide |
| 4-hydroxy-3-quinoline carboxamide |
| CVAWACBLSANHSQ-UHFFFAOYSA-N |
| AKOS009358267 |
| EN300-250668 |
| Z394696406 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.7343 | 73.43% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5336 | 53.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9704 | 97.04% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9028 | 90.28% |
| P-glycoprotein inhibitior | - | 0.9709 | 97.09% |
| P-glycoprotein substrate | - | 0.9224 | 92.24% |
| CYP3A4 substrate | - | 0.6350 | 63.50% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.8293 | 82.93% |
| CYP2C9 inhibition | - | 0.8825 | 88.25% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | + | 0.9141 | 91.41% |
| CYP2C8 inhibition | - | 0.9385 | 93.85% |
| CYP inhibitory promiscuity | - | 0.6942 | 69.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5704 | 57.04% |
| Eye corrosion | - | 0.9959 | 99.59% |
| Eye irritation | + | 0.6152 | 61.52% |
| Skin irritation | - | 0.8852 | 88.52% |
| Skin corrosion | - | 0.9740 | 97.40% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7527 | 75.27% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9291 | 92.91% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7374 | 73.74% |
| Acute Oral Toxicity (c) | III | 0.5734 | 57.34% |
| Estrogen receptor binding | - | 0.6892 | 68.92% |
| Androgen receptor binding | - | 0.5635 | 56.35% |
| Thyroid receptor binding | + | 0.5949 | 59.49% |
| Glucocorticoid receptor binding | + | 0.6749 | 67.49% |
| Aromatase binding | + | 0.7950 | 79.50% |
| PPAR gamma | - | 0.5957 | 59.57% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8183 | 81.83% |
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 | 98.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.64% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.94% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.29% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.29% | 96.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.92% | 95.56% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 84.45% | 98.21% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.95% | 88.56% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 82.54% | 81.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.84% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.23% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.60% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.11% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 824670 |
| LOTUS | LTS0180944 |
| wikiData | Q77516648 |