4-Chloro-2-(4-chloro-1H-pyrrol-3-yl)-3-nitrophenol
| Internal ID | cefbac82-185a-4238-9f13-cc1eba365dac |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 4-chloro-2-(4-chloro-1H-pyrrol-3-yl)-3-nitrophenol |
| SMILES (Canonical) | C1=CC(=C(C(=C1O)C2=CNC=C2Cl)[N+](=O)[O-])Cl |
| SMILES (Isomeric) | C1=CC(=C(C(=C1O)C2=CNC=C2Cl)[N+](=O)[O-])Cl |
| InChI | InChI=1S/C10H6Cl2N2O3/c11-6-1-2-8(15)9(10(6)14(16)17)5-3-13-4-7(5)12/h1-4,13,15H |
| InChI Key | HCTYUKFXOOTSDB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H6Cl2N2O3 |
| Molecular Weight | 273.07 g/mol |
| Exact Mass | 271.9755474 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 4-Chloro-2-(4-chloro-1H-pyrrol-3-yl)-3-nitrophenol |
| DTXSID00702239 |
| 3-chloro-4-(2-nitro3-chlorophenyl)-pyrrole |
| 3-chloro-4-(2'-nitro-3'-chloro-6'-hydroxyphenyl) pyrrole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.6828 | 68.28% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8087 | 80.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8133 | 81.33% |
| P-glycoprotein inhibitior | - | 0.9656 | 96.56% |
| P-glycoprotein substrate | - | 0.9576 | 95.76% |
| CYP3A4 substrate | + | 0.5332 | 53.32% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8360 | 83.60% |
| CYP3A4 inhibition | - | 0.6302 | 63.02% |
| CYP2C9 inhibition | + | 0.8303 | 83.03% |
| CYP2C19 inhibition | + | 0.7305 | 73.05% |
| CYP2D6 inhibition | - | 0.7708 | 77.08% |
| CYP1A2 inhibition | + | 0.7569 | 75.69% |
| CYP2C8 inhibition | - | 0.8481 | 84.81% |
| CYP inhibitory promiscuity | + | 0.9243 | 92.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6173 | 61.73% |
| Carcinogenicity (trinary) | Non-required | 0.4821 | 48.21% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | - | 0.5283 | 52.83% |
| Skin irritation | - | 0.6034 | 60.34% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8511 | 85.11% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.5775 | 57.75% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6603 | 66.03% |
| Acute Oral Toxicity (c) | III | 0.5957 | 59.57% |
| Estrogen receptor binding | + | 0.8124 | 81.24% |
| Androgen receptor binding | + | 0.6656 | 66.56% |
| Thyroid receptor binding | - | 0.4935 | 49.35% |
| Glucocorticoid receptor binding | + | 0.8677 | 86.77% |
| Aromatase binding | + | 0.5194 | 51.94% |
| PPAR gamma | + | 0.8763 | 87.63% |
| Honey bee toxicity | - | 0.9532 | 95.32% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5851 | 58.51% |
| Fish aquatic toxicity | + | 0.9554 | 95.54% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.01% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.62% | 98.95% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.97% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.09% | 92.88% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.99% | 88.84% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.93% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 84.06% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.59% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.10% | 94.73% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.85% | 95.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.37% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53439920 |
| LOTUS | LTS0233267 |
| wikiData | Q77518275 |