Tambjamine D
| Internal ID | 357fd29d-bea5-4949-b453-a96299b3dcfb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | 1-[5-(3-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(18-12)14-10(15)4-5-17-14/h4-6,8-9,17-18H,7H2,1-3H3 |
| InChI Key | OVTTZWWRAXQBRD-UHFFFAOYSA-N |
| Popularity | 3 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 | 3.10 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 38RVV77THG |
| 85850-03-9 |
| 1-Propanamine, N-[(Z)-[5-(3-bromo-1H-pyrrol-2-yl)-3-methoxy-2H-pyrrol-2-ylidene]methyl]-2-methyl- |
| N-[(Z)-[5-(3-Bromo-1H-pyrrol-2-yl)-3-methoxy-2H-pyrrol-2-ylidene]methyl]-2-methyl-1-propanamine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | + | 0.7566 | 75.66% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7502 | 75.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5275 | 52.75% |
| P-glycoprotein inhibitior | - | 0.8965 | 89.65% |
| P-glycoprotein substrate | - | 0.5515 | 55.15% |
| CYP3A4 substrate | - | 0.5268 | 52.68% |
| 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 | - | 0.5980 | 59.80% |
| 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 | - | 0.5911 | 59.11% |
| Skin irritation | - | 0.7945 | 79.45% |
| Skin corrosion | - | 0.8803 | 88.03% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7484 | 74.84% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8341 | 83.41% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9328 | 93.28% |
| Acute Oral Toxicity (c) | III | 0.5011 | 50.11% |
| Estrogen receptor binding | + | 0.6771 | 67.71% |
| Androgen receptor binding | - | 0.5157 | 51.57% |
| Thyroid receptor binding | + | 0.7960 | 79.60% |
| Glucocorticoid receptor binding | - | 0.6035 | 60.35% |
| Aromatase binding | + | 0.9350 | 93.50% |
| PPAR gamma | - | 0.5985 | 59.85% |
| Honey bee toxicity | - | 0.8358 | 83.58% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 97.55% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 96.24% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.84% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.25% | 96.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.23% | 97.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.77% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.73% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.16% | 92.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.19% | 85.30% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.94% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.89% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.01% | 90.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.05% | 85.49% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.44% | 83.10% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.88% | 89.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.84% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.68% | 86.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.50% | 97.25% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.37% | 80.96% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 80.18% | 96.74% |
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 | 135610510 |
| LOTUS | LTS0174647 |
| wikiData | Q105201416 |