Quinoline, 2-(1-methyl-1H-imidazol-5-yl)-
| Internal ID | 19433440-e9c4-47c1-9b6d-715fed86d7a9 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives |
| IUPAC Name | 2-(3-methylimidazol-4-yl)quinoline |
| SMILES (Canonical) | CN1C=NC=C1C2=NC3=CC=CC=C3C=C2 |
| SMILES (Isomeric) | CN1C=NC=C1C2=NC3=CC=CC=C3C=C2 |
| InChI | InChI=1S/C13H11N3/c1-16-9-14-8-13(16)12-7-6-10-4-2-3-5-11(10)15-12/h2-9H,1H3 |
| InChI Key | MAJBLSDHYUPQQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H11N3 |
| Molecular Weight | 209.25 g/mol |
| Exact Mass | 209.095297364 g/mol |
| Topological Polar Surface Area (TPSA) | 30.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 2552-97-8 |
| Quinoline, 2-(1-methyl-1H-imidazol-5-yl)- |
| Quinoline, 2-(1-methylimidazol-5-yl)- |
| 2-(3-methylimidazol-4-yl)quinoline |
| Isomacroin |
| 2-(1-Methyl-1H-imidazol-5-yl)quinoline |
| 2-(1-Methyl-1H-imidazol-5-yl)-quinoline |
| DTXSID30180223 |
| MAJBLSDHYUPQQD-UHFFFAOYSA-N |
| 2-(1-Methyl-1H-imidazol-5-yl)quinoline # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.8531 | 85.31% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8259 | 82.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5181 | 51.81% |
| BSEP inhibitior | + | 0.7244 | 72.44% |
| P-glycoprotein inhibitior | - | 0.9629 | 96.29% |
| P-glycoprotein substrate | - | 0.9182 | 91.82% |
| CYP3A4 substrate | - | 0.6314 | 63.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | + | 0.8849 | 88.49% |
| CYP2C9 inhibition | - | 0.6616 | 66.16% |
| CYP2C19 inhibition | + | 0.7430 | 74.30% |
| CYP2D6 inhibition | + | 0.7790 | 77.90% |
| CYP1A2 inhibition | + | 0.9388 | 93.88% |
| CYP2C8 inhibition | - | 0.6322 | 63.22% |
| CYP inhibitory promiscuity | + | 0.9353 | 93.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4114 | 41.14% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.5133 | 51.33% |
| Skin irritation | + | 0.5496 | 54.96% |
| Skin corrosion | - | 0.9104 | 91.04% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4621 | 46.21% |
| Micronuclear | + | 0.8759 | 87.59% |
| Hepatotoxicity | + | 0.7574 | 75.74% |
| skin sensitisation | - | 0.8844 | 88.44% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7414 | 74.14% |
| Acute Oral Toxicity (c) | III | 0.5812 | 58.12% |
| Estrogen receptor binding | + | 0.9618 | 96.18% |
| Androgen receptor binding | + | 0.5420 | 54.20% |
| Thyroid receptor binding | + | 0.5958 | 59.58% |
| Glucocorticoid receptor binding | + | 0.8402 | 84.02% |
| Aromatase binding | + | 0.8735 | 87.35% |
| PPAR gamma | + | 0.5611 | 56.11% |
| Honey bee toxicity | - | 0.9334 | 93.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.6403 | 64.03% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.96% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 86.08% | 97.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.89% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.41% | 93.65% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 84.19% | 89.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.85% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.97% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.73% | 100.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.35% | 80.78% |
| CHEMBL4158 | P49327 | Fatty acid synthase | 81.64% | 82.50% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 81.39% | 95.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.37% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.07% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.85% | 94.73% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.56% | 85.49% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.23% | 96.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.18% | 92.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 75701 |
| LOTUS | LTS0220136 |
| wikiData | Q83050760 |