(3,5-Dichloro-2-hydroxyphenyl)(4,5-dichloro-1H-pyrrol-2-yl)methanone
| Internal ID | 9aecae50-bf75-44b3-88f2-41e250e018d8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | (3,5-dichloro-2-hydroxyphenyl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone |
| SMILES (Canonical) | C1=C(C=C(C(=C1C(=O)C2=CC(=C(N2)Cl)Cl)O)Cl)Cl |
| SMILES (Isomeric) | C1=C(C=C(C(=C1C(=O)C2=CC(=C(N2)Cl)Cl)O)Cl)Cl |
| InChI | InChI=1S/C11H5Cl4NO2/c12-4-1-5(9(17)6(13)2-4)10(18)8-3-7(14)11(15)16-8/h1-3,16-17H |
| InChI Key | WEZZHODHNYWVJY-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C11H5Cl4NO2 |
| Molecular Weight | 325.00 g/mol |
| Exact Mass | 324.904489 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (3,5-Dichloro-2-hydroxyphenyl)(4,5-dichloro-1H-pyrrol-2-yl)methanone |
| 81910-06-7 |
| Antibiotic SF 2080C |
| CHEMBL4570346 |
| (3,5-dichloro-2-hydroxyphenyl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone |
| Methanone, (3,5-dichloro-2-hydroxyphenyl)(4,5-dichloro-1H-pyrrol-2-yl)- |
| DTXSID601002299 |
| BDBM50530363 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5362 | 53.62% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7328 | 73.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8739 | 87.39% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5840 | 58.40% |
| P-glycoprotein inhibitior | - | 0.9286 | 92.86% |
| P-glycoprotein substrate | - | 0.9555 | 95.55% |
| CYP3A4 substrate | - | 0.5304 | 53.04% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.8133 | 81.33% |
| CYP2C9 inhibition | - | 0.8022 | 80.22% |
| CYP2C19 inhibition | - | 0.6135 | 61.35% |
| CYP2D6 inhibition | - | 0.8497 | 84.97% |
| CYP1A2 inhibition | + | 0.8242 | 82.42% |
| CYP2C8 inhibition | - | 0.6989 | 69.89% |
| CYP inhibitory promiscuity | - | 0.5549 | 55.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6991 | 69.91% |
| Carcinogenicity (trinary) | Non-required | 0.6668 | 66.68% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.4777 | 47.77% |
| Skin irritation | - | 0.7456 | 74.56% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7532 | 75.32% |
| Micronuclear | + | 0.7433 | 74.33% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6986 | 69.86% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5204 | 52.04% |
| Acute Oral Toxicity (c) | III | 0.4683 | 46.83% |
| Estrogen receptor binding | + | 0.8441 | 84.41% |
| Androgen receptor binding | + | 0.6640 | 66.40% |
| Thyroid receptor binding | + | 0.8253 | 82.53% |
| Glucocorticoid receptor binding | + | 0.8361 | 83.61% |
| Aromatase binding | + | 0.7804 | 78.04% |
| PPAR gamma | + | 0.9158 | 91.58% |
| Honey bee toxicity | - | 0.9400 | 94.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5631 | 56.31% |
| Fish aquatic toxicity | + | 0.7078 | 70.78% |
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 | 94.66% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.14% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.88% | 89.34% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 88.14% | 91.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.96% | 90.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.74% | 92.29% |
| CHEMBL3194 | P02766 | Transthyretin | 87.64% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.15% | 97.21% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 85.88% | 93.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.79% | 94.73% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 83.78% | 92.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.51% | 86.92% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.43% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.15% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.15% | 96.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.83% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.54% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.26% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.12% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.41% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 133779 |
| LOTUS | LTS0114542 |
| wikiData | Q77491693 |