3-Chloro-4-(3-chloro-2-nitrophenyl)-5-methoxy-3-pyrrolin-2-one
| Internal ID | 6c7926dd-84e5-436a-add2-249cd2229143 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Nitrobenzenes |
| IUPAC Name | 4-chloro-3-(3-chloro-2-nitrophenyl)-2-methoxy-1,2-dihydropyrrol-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H8Cl2N2O4/c1-19-11-7(8(13)10(16)14-11)5-3-2-4-6(12)9(5)15(17)18/h2-4,11H,1H3,(H,14,16) |
| InChI Key | JBJAISKDFNUTNB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H8Cl2N2O4 |
| Molecular Weight | 303.09 g/mol |
| Exact Mass | 301.9861121 g/mol |
| Topological Polar Surface Area (TPSA) | 84.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| SCHEMBL17867223 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.6847 | 68.47% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6795 | 67.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7869 | 78.69% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.7978 | 79.78% |
| CYP3A4 substrate | + | 0.6290 | 62.90% |
| CYP2C9 substrate | - | 0.6140 | 61.40% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | + | 0.5114 | 51.14% |
| CYP2C9 inhibition | + | 0.6352 | 63.52% |
| CYP2C19 inhibition | + | 0.6003 | 60.03% |
| CYP2D6 inhibition | - | 0.8335 | 83.35% |
| CYP1A2 inhibition | + | 0.7345 | 73.45% |
| CYP2C8 inhibition | - | 0.6796 | 67.96% |
| CYP inhibitory promiscuity | + | 0.6553 | 65.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5053 | 50.53% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.9685 | 96.85% |
| Eye irritation | - | 0.9292 | 92.92% |
| Skin irritation | - | 0.7462 | 74.62% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8503 | 85.03% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5198 | 51.98% |
| Nephrotoxicity | + | 0.7975 | 79.75% |
| Acute Oral Toxicity (c) | III | 0.6640 | 66.40% |
| Estrogen receptor binding | + | 0.5702 | 57.02% |
| Androgen receptor binding | + | 0.6996 | 69.96% |
| Thyroid receptor binding | + | 0.5650 | 56.50% |
| Glucocorticoid receptor binding | + | 0.5415 | 54.15% |
| Aromatase binding | - | 0.6381 | 63.81% |
| PPAR gamma | + | 0.7747 | 77.47% |
| Honey bee toxicity | - | 0.9251 | 92.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5453 | 54.53% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.66% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.45% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.18% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.67% | 94.73% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 91.57% | 91.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 89.82% | 88.84% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.48% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.41% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.72% | 91.24% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 86.67% | 95.72% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.18% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.13% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.83% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.63% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.50% | 96.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.48% | 89.34% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.35% | 93.81% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.19% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.00% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25014983 |
| LOTUS | LTS0232653 |
| wikiData | Q77376566 |