Tambjamine I
| Internal ID | 040fec12-535f-46dc-994c-5ca9163a1dfe |
| 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-methylpropyl)methanimine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18BrN3O/c1-9(2)7-16-8-12-13(19-3)6-11(17-12)10-4-5-14(15)18-10/h4-6,8-9,17-18H,7H2,1-3H3 |
| InChI Key | GGAUCNJADPWCIJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18BrN3O |
| Molecular Weight | 324.22 g/mol |
| Exact Mass | 323.06332 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| NSC667051 |
| CHEMBL1974460 |
| NSC-667051 |
| NCI60_023367 |
| 1-Propanamine, N-[(Z)-[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxy-2H-pyrrol-2-ylidene]methyl]-2-methyl- |
| N-[(Z)-[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxy-pyrrol-2-ylidene]methyl]-2-methyl-propan-1-amine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | + | 0.7009 | 70.09% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7502 | 75.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7841 | 78.41% |
| P-glycoprotein inhibitior | - | 0.8858 | 88.58% |
| P-glycoprotein substrate | - | 0.5820 | 58.20% |
| CYP3A4 substrate | - | 0.5355 | 53.55% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.7747 | 77.47% |
| CYP3A4 inhibition | - | 0.5492 | 54.92% |
| CYP2C9 inhibition | - | 0.6827 | 68.27% |
| CYP2C19 inhibition | - | 0.5137 | 51.37% |
| CYP2D6 inhibition | - | 0.6763 | 67.63% |
| CYP1A2 inhibition | + | 0.6906 | 69.06% |
| CYP2C8 inhibition | - | 0.6101 | 61.01% |
| CYP inhibitory promiscuity | + | 0.7408 | 74.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7616 | 76.16% |
| Carcinogenicity (trinary) | Non-required | 0.5039 | 50.39% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.7430 | 74.30% |
| Skin irritation | - | 0.7945 | 79.45% |
| Skin corrosion | - | 0.8803 | 88.03% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7475 | 74.75% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | - | 0.8341 | 83.41% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8934 | 89.34% |
| Acute Oral Toxicity (c) | III | 0.5011 | 50.11% |
| Estrogen receptor binding | + | 0.5780 | 57.80% |
| Androgen receptor binding | - | 0.6999 | 69.99% |
| Thyroid receptor binding | + | 0.7361 | 73.61% |
| Glucocorticoid receptor binding | - | 0.5519 | 55.19% |
| Aromatase binding | + | 0.7744 | 77.44% |
| PPAR gamma | - | 0.4868 | 48.68% |
| Honey bee toxicity | - | 0.8491 | 84.91% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8470 | 84.70% |
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 | 96.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 95.10% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.48% | 96.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.03% | 97.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.00% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.22% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.23% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.82% | 90.24% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 83.09% | 81.58% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.99% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.94% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.68% | 90.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.43% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.18% | 94.73% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.07% | 85.30% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.08% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.91% | 99.17% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 80.06% | 89.32% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 381030 |
| LOTUS | LTS0107258 |
| wikiData | Q105007940 |