N-[(Z)-[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxypyrrol-2-ylidene]methyl]ethanamine
| Internal ID | 4ebce778-41c3-4eae-9f67-ba8f088d17f1 |
| Taxonomy | Organohalogen compounds > Aryl halides > Aryl bromides |
| IUPAC Name | N-[(Z)-[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxypyrrol-2-ylidene]methyl]ethanamine |
| SMILES (Canonical) | CCNC=C1C(=CC(=N1)C2=CC=C(N2)Br)OC |
| SMILES (Isomeric) | CCN/C=C\1/C(=CC(=N1)C2=CC=C(N2)Br)OC |
| InChI | InChI=1S/C12H14BrN3O/c1-3-14-7-10-11(17-2)6-9(15-10)8-4-5-12(13)16-8/h4-7,14,16H,3H2,1-2H3/b10-7- |
| InChI Key | HGYCGMMTEYWTCE-YFHOEESVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14BrN3O |
| Molecular Weight | 296.16 g/mol |
| Exact Mass | 295.03202 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[(Z)-[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxypyrrol-2-ylidene]methyl]ethanamine](https://plantaedb.com/storage/docs/compounds/2023/11/n-z-5-5-bromo-1h-pyrrol-2-yl-3-methoxypyrrol-2-ylidenemethylethanamine.jpg "2D Structure of N-[(Z)-[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxypyrrol-2-ylidene]methyl]ethanamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.5090 | 50.90% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6406 | 64.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8653 | 86.53% |
| P-glycoprotein inhibitior | - | 0.9254 | 92.54% |
| P-glycoprotein substrate | - | 0.5928 | 59.28% |
| CYP3A4 substrate | - | 0.5232 | 52.32% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8172 | 81.72% |
| CYP3A4 inhibition | - | 0.7063 | 70.63% |
| CYP2C9 inhibition | - | 0.6414 | 64.14% |
| CYP2C19 inhibition | + | 0.5107 | 51.07% |
| CYP2D6 inhibition | - | 0.7896 | 78.96% |
| CYP1A2 inhibition | + | 0.7191 | 71.91% |
| CYP2C8 inhibition | + | 0.7186 | 71.86% |
| CYP inhibitory promiscuity | + | 0.7990 | 79.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7216 | 72.16% |
| Carcinogenicity (trinary) | Non-required | 0.4726 | 47.26% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | - | 0.6533 | 65.33% |
| Skin irritation | - | 0.7667 | 76.67% |
| Skin corrosion | - | 0.8712 | 87.12% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4274 | 42.74% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | + | 0.7342 | 73.42% |
| skin sensitisation | - | 0.7940 | 79.40% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7098 | 70.98% |
| Acute Oral Toxicity (c) | III | 0.5530 | 55.30% |
| Estrogen receptor binding | + | 0.6332 | 63.32% |
| Androgen receptor binding | - | 0.7115 | 71.15% |
| Thyroid receptor binding | + | 0.5850 | 58.50% |
| Glucocorticoid receptor binding | + | 0.6549 | 65.49% |
| Aromatase binding | - | 0.5936 | 59.36% |
| PPAR gamma | + | 0.5381 | 53.81% |
| Honey bee toxicity | - | 0.9005 | 90.05% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5554 | 55.54% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.96% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.71% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.18% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.79% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.72% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.60% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.58% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.64% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.85% | 98.95% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 85.29% | 93.24% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 85.19% | 91.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.77% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 83.49% | 91.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.83% | 98.75% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 82.07% | 89.32% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.47% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.44% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.23% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.60% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11779307 |
| LOTUS | LTS0229910 |
| wikiData | Q105028071 |