4-Quinolinecarbaldehyde oxime
| Internal ID | d05df430-1299-4c8a-98e5-14e4f7df6a83 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives |
| IUPAC Name | (NZ)-N-(quinolin-4-ylmethylidene)hydroxylamine |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CC=N2)C=NO |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CC=N2)/C=N\O |
| InChI | InChI=1S/C10H8N2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7,13H/b12-7- |
| InChI Key | ALQUTEKNDPODSS-GHXNOFRVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H8N2O |
| Molecular Weight | 172.18 g/mol |
| Exact Mass | 172.063662883 g/mol |
| Topological Polar Surface Area (TPSA) | 45.50 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 39977-74-7 |
| (NZ)-N-(quinolin-4-ylmethylidene)hydroxylamine |
| MLS003107193 |
| SCHEMBL15841249 |
| NSC204975 |
| NSC-204975 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8943 | 89.43% |
| Caco-2 | + | 0.8898 | 88.98% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4824 | 48.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9423 | 94.23% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8081 | 80.81% |
| P-glycoprotein inhibitior | - | 0.9760 | 97.60% |
| P-glycoprotein substrate | - | 0.9554 | 95.54% |
| CYP3A4 substrate | - | 0.6232 | 62.32% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8443 | 84.43% |
| CYP3A4 inhibition | - | 0.6527 | 65.27% |
| CYP2C9 inhibition | - | 0.8643 | 86.43% |
| CYP2C19 inhibition | + | 0.6423 | 64.23% |
| CYP2D6 inhibition | - | 0.7217 | 72.17% |
| CYP1A2 inhibition | + | 0.8471 | 84.71% |
| CYP2C8 inhibition | + | 0.5620 | 56.20% |
| CYP inhibitory promiscuity | - | 0.6452 | 64.52% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6839 | 68.39% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.9580 | 95.80% |
| Eye irritation | + | 0.9897 | 98.97% |
| Skin irritation | + | 0.5964 | 59.64% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6179 | 61.79% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.7576 | 75.76% |
| skin sensitisation | - | 0.6294 | 62.94% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6899 | 68.99% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | - | 0.6430 | 64.30% |
| Androgen receptor binding | - | 0.7293 | 72.93% |
| Thyroid receptor binding | - | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | - | 0.6010 | 60.10% |
| Aromatase binding | - | 0.5172 | 51.72% |
| PPAR gamma | - | 0.4839 | 48.39% |
| Honey bee toxicity | - | 0.9013 | 90.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.7482 | 74.82% |
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 | 97.20% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.09% | 91.49% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 92.84% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.50% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.56% | 94.62% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 85.53% | 88.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.40% | 92.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.27% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.25% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.37% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.32% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.40% | 83.57% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.22% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135491076 |
| LOTUS | LTS0200097 |
| wikiData | Q77279664 |