4-Amino-6-Hydroxyquinoline-8-Carboxylic Acid
| Internal ID | a60c51f2-c3be-49e1-8339-66744187d724 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 4-amino-6-hydroxyquinoline-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8N2O3/c11-8-1-2-12-9-6(8)3-5(13)4-7(9)10(14)15/h1-4,13H,(H2,11,12)(H,14,15) |
| InChI Key | XIIQRVUIEJEQQV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H8N2O3 |
| Molecular Weight | 204.18 g/mol |
| Exact Mass | 204.05349212 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL451011 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.5473 | 54.73% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5661 | 56.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9549 | 95.49% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | - | 0.9665 | 96.65% |
| P-glycoprotein substrate | - | 0.8383 | 83.83% |
| CYP3A4 substrate | - | 0.7129 | 71.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.8624 | 86.24% |
| CYP2C9 inhibition | - | 0.9293 | 92.93% |
| CYP2C19 inhibition | - | 0.9052 | 90.52% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | + | 0.8392 | 83.92% |
| CYP2C8 inhibition | - | 0.6405 | 64.05% |
| CYP inhibitory promiscuity | - | 0.7705 | 77.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8280 | 82.80% |
| Carcinogenicity (trinary) | Non-required | 0.4490 | 44.90% |
| Eye corrosion | - | 0.9978 | 99.78% |
| Eye irritation | + | 0.8956 | 89.56% |
| Skin irritation | - | 0.7630 | 76.30% |
| Skin corrosion | - | 0.9851 | 98.51% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7224 | 72.24% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6940 | 69.40% |
| skin sensitisation | - | 0.9261 | 92.61% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5590 | 55.90% |
| Acute Oral Toxicity (c) | IV | 0.4635 | 46.35% |
| Estrogen receptor binding | - | 0.6685 | 66.85% |
| Androgen receptor binding | + | 0.6680 | 66.80% |
| Thyroid receptor binding | + | 0.5499 | 54.99% |
| Glucocorticoid receptor binding | + | 0.9056 | 90.56% |
| Aromatase binding | + | 0.5877 | 58.77% |
| PPAR gamma | + | 0.7548 | 75.48% |
| Honey bee toxicity | - | 0.9549 | 95.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.4861 | 48.61% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.20% | 83.82% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.16% | 94.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.90% | 98.75% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 90.18% | 95.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.57% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.90% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.05% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.34% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.77% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.76% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.65% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.54% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.94% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24896705 |
| LOTUS | LTS0020241 |
| wikiData | Q77501100 |