(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
| Internal ID | 4843e463-3193-4d85-8917-6e8e3f044764 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide |
| SMILES (Canonical) | COC1=C(C=C(C=C1Br)CC(=NO)C(=O)NCCC2=CN=CN2)Br |
| SMILES (Isomeric) | COC1=C(C=C(C=C1Br)C/C(=N\O)/C(=O)NCCC2=CN=CN2)Br |
| InChI | InChI=1S/C15H16Br2N4O3/c1-24-14-11(16)4-9(5-12(14)17)6-13(21-23)15(22)19-3-2-10-7-18-8-20-10/h4-5,7-8,23H,2-3,6H2,1H3,(H,18,20)(H,19,22)/b21-13+ |
| InChI Key | HCLLNEPYJROFBM-FYJGNVAPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16Br2N4O3 |
| Molecular Weight | 460.12 g/mol |
| Exact Mass | 459.95687 g/mol |
| Topological Polar Surface Area (TPSA) | 99.60 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/2e-3-35-dibromo-4-methoxyphenyl-2-hydroxyimino-n-2-1h-imidazol-5-ylethylpropanamide.jpg "2D Structure of (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | - | 0.6288 | 62.88% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7629 | 76.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8495 | 84.95% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8629 | 86.29% |
| P-glycoprotein inhibitior | - | 0.8461 | 84.61% |
| P-glycoprotein substrate | - | 0.5119 | 51.19% |
| CYP3A4 substrate | + | 0.5499 | 54.99% |
| CYP2C9 substrate | - | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.8402 | 84.02% |
| CYP3A4 inhibition | + | 0.6599 | 65.99% |
| CYP2C9 inhibition | - | 0.6321 | 63.21% |
| CYP2C19 inhibition | - | 0.5051 | 50.51% |
| CYP2D6 inhibition | - | 0.7804 | 78.04% |
| CYP1A2 inhibition | + | 0.5411 | 54.11% |
| CYP2C8 inhibition | + | 0.6744 | 67.44% |
| CYP inhibitory promiscuity | + | 0.6316 | 63.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7122 | 71.22% |
| Carcinogenicity (trinary) | Non-required | 0.5737 | 57.37% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9619 | 96.19% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.5107 | 51.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8246 | 82.46% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8322 | 83.22% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9463 | 94.63% |
| Acute Oral Toxicity (c) | III | 0.6086 | 60.86% |
| Estrogen receptor binding | + | 0.5731 | 57.31% |
| Androgen receptor binding | - | 0.5767 | 57.67% |
| Thyroid receptor binding | + | 0.6977 | 69.77% |
| Glucocorticoid receptor binding | + | 0.6409 | 64.09% |
| Aromatase binding | + | 0.7035 | 70.35% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.8656 | 86.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6232 | 62.32% |
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 | 98.46% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 94.91% | 95.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.17% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.36% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.91% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.71% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.37% | 92.88% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.35% | 81.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.52% | 90.20% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.93% | 91.24% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.42% | 87.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.31% | 89.34% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.87% | 85.31% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 83.71% | 88.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.26% | 92.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.57% | 96.90% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.73% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.37% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.88% | 90.24% |
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 | 21575336 |
| LOTUS | LTS0044794 |
| wikiData | Q105025809 |