6,7-dibromo-8-methoxy-4-oxo-1H-quinoline-2-carboxylic acid
| Internal ID | cb3eabe5-dab5-4d6e-87da-704dd2d0c21a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 6,7-dibromo-8-methoxy-4-oxo-1H-quinoline-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H7Br2NO4/c1-18-10-8(13)5(12)2-4-7(15)3-6(11(16)17)14-9(4)10/h2-3H,1H3,(H,14,15)(H,16,17) |
| InChI Key | LIJOWGSMOWBQHL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H7Br2NO4 |
| Molecular Weight | 376.98 g/mol |
| Exact Mass | 376.87213 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9649 | 96.49% |
| Caco-2 | - | 0.8594 | 85.94% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4450 | 44.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9452 | 94.52% |
| OATP1B3 inhibitior | + | 0.9585 | 95.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8739 | 87.39% |
| P-glycoprotein inhibitior | - | 0.9474 | 94.74% |
| P-glycoprotein substrate | - | 0.9079 | 90.79% |
| CYP3A4 substrate | - | 0.5758 | 57.58% |
| CYP2C9 substrate | - | 0.6074 | 60.74% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.9003 | 90.03% |
| CYP2C9 inhibition | - | 0.7023 | 70.23% |
| CYP2C19 inhibition | - | 0.9161 | 91.61% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.6033 | 60.33% |
| CYP2C8 inhibition | - | 0.7912 | 79.12% |
| CYP inhibitory promiscuity | - | 0.8525 | 85.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8090 | 80.90% |
| Carcinogenicity (trinary) | Non-required | 0.4613 | 46.13% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | + | 0.8614 | 86.14% |
| Skin irritation | - | 0.8489 | 84.89% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8749 | 87.49% |
| Micronuclear | + | 0.8474 | 84.74% |
| Hepatotoxicity | + | 0.7553 | 75.53% |
| skin sensitisation | - | 0.9418 | 94.18% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8461 | 84.61% |
| Acute Oral Toxicity (c) | III | 0.6685 | 66.85% |
| Estrogen receptor binding | - | 0.6205 | 62.05% |
| Androgen receptor binding | + | 0.6302 | 63.02% |
| Thyroid receptor binding | - | 0.6642 | 66.42% |
| Glucocorticoid receptor binding | + | 0.7030 | 70.30% |
| Aromatase binding | - | 0.5954 | 59.54% |
| PPAR gamma | + | 0.5794 | 57.94% |
| Honey bee toxicity | - | 0.9452 | 94.52% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.8883 | 88.83% |
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 | 97.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.07% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.81% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.99% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.84% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.40% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.88% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.88% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.54% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.81% | 94.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.84% | 90.20% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.39% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46938559 |
| LOTUS | LTS0001043 |
| wikiData | Q105152222 |