caelestine A
| Internal ID | 0409fee9-e059-4c74-abdb-f6c4f81773d9 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 7-bromo-4-oxo-1H-quinoline-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H6BrNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15) |
| InChI Key | DGJNOQNOMLMGQD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H6BrNO3 |
| Molecular Weight | 268.06 g/mol |
| Exact Mass | 266.95311 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| Caelestine A |
| RefChem:917836 |
| 2-Quinolinecarboxylic acid, 7-bromo-1,4-dihydro-4-oxo- |
| 7-bromo-4-hydroxyquinoline-2-carboxylic acid |
| 134785-82-3 |
| CHEMBL22026 |
| SCHEMBL2909734 |
| SCHEMBL9452312 |
| AKOS015947820 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.5137 | 51.37% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4759 | 47.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9448 | 94.48% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8694 | 86.94% |
| P-glycoprotein inhibitior | - | 0.9782 | 97.82% |
| P-glycoprotein substrate | - | 0.9724 | 97.24% |
| CYP3A4 substrate | - | 0.6568 | 65.68% |
| CYP2C9 substrate | - | 0.6254 | 62.54% |
| CYP2D6 substrate | - | 0.8988 | 89.88% |
| CYP3A4 inhibition | - | 0.9684 | 96.84% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.9060 | 90.60% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.8438 | 84.38% |
| CYP2C8 inhibition | - | 0.8390 | 83.90% |
| CYP inhibitory promiscuity | - | 0.9669 | 96.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7650 | 76.50% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | + | 0.9835 | 98.35% |
| Skin irritation | - | 0.7909 | 79.09% |
| Skin corrosion | - | 0.9747 | 97.47% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9362 | 93.62% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.8231 | 82.31% |
| skin sensitisation | - | 0.8979 | 89.79% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7697 | 76.97% |
| Acute Oral Toxicity (c) | III | 0.6181 | 61.81% |
| Estrogen receptor binding | - | 0.7727 | 77.27% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | - | 0.6239 | 62.39% |
| Glucocorticoid receptor binding | + | 0.7135 | 71.35% |
| Aromatase binding | - | 0.5112 | 51.12% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9635 | 96.35% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8210 | 82.10% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.97% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.89% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.59% | 98.95% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 88.52% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.77% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.91% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.31% | 99.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.18% | 97.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.91% | 93.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 82.62% | 96.11% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.68% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.31% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.82% | 94.23% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 80.39% | 93.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15786678 |
| LOTUS | LTS0034263 |
| wikiData | Q104978766 |