3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
| Internal ID | d460a776-8403-4cf7-a33c-7fec61a60587 |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H15BrN4O3/c15-11-5-9(1-2-13(11)20)6-12(19-22)14(21)17-4-3-10-7-16-8-18-10/h1-2,5,7-8,20,22H,3-4,6H2,(H,16,18)(H,17,21) |
| InChI Key | YABXYTQZJQCRRH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H15BrN4O3 |
| Molecular Weight | 367.20 g/mol |
| Exact Mass | 366.03275 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-bromo-4-hydroxyphenyl-2-hydroxyimino-n-2-1h-imidazol-5-ylethylpropanamide.jpg "2D Structure of 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.7583 | 75.83% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7501 | 75.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7436 | 74.36% |
| P-glycoprotein inhibitior | - | 0.9080 | 90.80% |
| P-glycoprotein substrate | - | 0.5928 | 59.28% |
| CYP3A4 substrate | + | 0.5104 | 51.04% |
| CYP2C9 substrate | - | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | + | 0.5213 | 52.13% |
| CYP2C9 inhibition | - | 0.6745 | 67.45% |
| CYP2C19 inhibition | - | 0.5842 | 58.42% |
| CYP2D6 inhibition | - | 0.7748 | 77.48% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.6858 | 68.58% |
| CYP inhibitory promiscuity | - | 0.5136 | 51.36% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7222 | 72.22% |
| Carcinogenicity (trinary) | Non-required | 0.5769 | 57.69% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.7726 | 77.26% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4691 | 46.91% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8235 | 82.35% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8981 | 89.81% |
| Acute Oral Toxicity (c) | III | 0.5951 | 59.51% |
| Estrogen receptor binding | + | 0.7087 | 70.87% |
| Androgen receptor binding | + | 0.6534 | 65.34% |
| Thyroid receptor binding | + | 0.6254 | 62.54% |
| Glucocorticoid receptor binding | + | 0.6256 | 62.56% |
| Aromatase binding | + | 0.6387 | 63.87% |
| PPAR gamma | + | 0.7076 | 70.76% |
| Honey bee toxicity | - | 0.8368 | 83.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.5535 | 55.35% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.29% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.75% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.83% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.27% | 92.88% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.66% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.56% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.47% | 90.20% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 88.26% | 88.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.02% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.17% | 99.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.02% | 91.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.34% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.17% | 91.24% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.49% | 92.29% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.29% | 85.31% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.74% | 81.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.45% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.04% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.70% | 96.90% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.25% | 97.23% |
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 | 73821848 |
| LOTUS | LTS0189962 |
| wikiData | Q105345307 |