Tambjamine J
| Internal ID | c54d6071-f38c-4e37-96be-1c2a9dd81af4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | 1-[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]-N-(2-methylbutyl)methanimine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20BrN3O/c1-4-10(2)8-17-9-13-14(20-3)7-12(18-13)11-5-6-15(16)19-11/h5-7,9-10,18-19H,4,8H2,1-3H3 |
| InChI Key | QYKQDJUHANOWDN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20BrN3O |
| Molecular Weight | 338.24 g/mol |
| Exact Mass | 337.07897 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 8PAX6GGW46 |
| 1-Butanamine, N-[(Z)-[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxy-2H-pyrrol-2-ylidene]methyl]-2-methyl- |
| 1-Butanamine, N-[[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxy-2H-pyrrol-2-ylidene]methyl]-2-methyl-, |
| 157536-56-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | + | 0.6475 | 64.75% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5874 | 58.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8770 | 87.70% |
| P-glycoprotein inhibitior | - | 0.8777 | 87.77% |
| P-glycoprotein substrate | - | 0.5704 | 57.04% |
| CYP3A4 substrate | - | 0.5171 | 51.71% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.7371 | 73.71% |
| CYP3A4 inhibition | - | 0.6235 | 62.35% |
| CYP2C9 inhibition | - | 0.6808 | 68.08% |
| CYP2C19 inhibition | - | 0.5548 | 55.48% |
| CYP2D6 inhibition | - | 0.7137 | 71.37% |
| CYP1A2 inhibition | + | 0.6973 | 69.73% |
| CYP2C8 inhibition | - | 0.5989 | 59.89% |
| CYP inhibitory promiscuity | + | 0.6434 | 64.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7616 | 76.16% |
| Carcinogenicity (trinary) | Non-required | 0.5153 | 51.53% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.7841 | 78.41% |
| Skin irritation | - | 0.7853 | 78.53% |
| Skin corrosion | - | 0.8865 | 88.65% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8397 | 83.97% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8905 | 89.05% |
| Acute Oral Toxicity (c) | III | 0.4873 | 48.73% |
| Estrogen receptor binding | + | 0.6483 | 64.83% |
| Androgen receptor binding | - | 0.6112 | 61.12% |
| Thyroid receptor binding | + | 0.8123 | 81.23% |
| Glucocorticoid receptor binding | - | 0.4672 | 46.72% |
| Aromatase binding | + | 0.7407 | 74.07% |
| PPAR gamma | + | 0.5652 | 56.52% |
| Honey bee toxicity | - | 0.8554 | 85.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9087 | 90.87% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.57% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.46% | 89.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.93% | 94.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.77% | 97.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.37% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.14% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.09% | 90.24% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.69% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.56% | 99.17% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 83.47% | 81.58% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.33% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.18% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.68% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.41% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.39% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.19% | 95.56% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 80.54% | 89.32% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135762077 |
| LOTUS | LTS0274685 |
| wikiData | Q105230228 |