Chlorohyellazole
| Internal ID | 048d9654-6bda-4b14-a550-90f44f7b3f44 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 6-chloro-3-methoxy-2-methyl-1-phenyl-9H-carbazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16ClNO/c1-12-18(23-2)11-16-15-10-14(21)8-9-17(15)22-20(16)19(12)13-6-4-3-5-7-13/h3-11,22H,1-2H3 |
| InChI Key | ZIOOMUSPLCJTQR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H16ClNO |
| Molecular Weight | 321.80 g/mol |
| Exact Mass | 321.0920418 g/mol |
| Topological Polar Surface Area (TPSA) | 25.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 6-chloro-3-methoxy-2-methyl-1-phenyl-9H-carbazole |
| DTXSID301334158 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7992 | 79.92% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4985 | 49.85% |
| OATP2B1 inhibitior | - | 0.8463 | 84.63% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9753 | 97.53% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8174 | 81.74% |
| CYP3A4 substrate | + | 0.6261 | 62.61% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.6657 | 66.57% |
| CYP3A4 inhibition | + | 0.7402 | 74.02% |
| CYP2C9 inhibition | + | 0.6605 | 66.05% |
| CYP2C19 inhibition | + | 0.8753 | 87.53% |
| CYP2D6 inhibition | - | 0.7016 | 70.16% |
| CYP1A2 inhibition | + | 0.9603 | 96.03% |
| CYP2C8 inhibition | + | 0.8920 | 89.20% |
| CYP inhibitory promiscuity | + | 0.9465 | 94.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7585 | 75.85% |
| Carcinogenicity (trinary) | Non-required | 0.3987 | 39.87% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8565 | 85.65% |
| Skin irritation | - | 0.8062 | 80.62% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7194 | 71.94% |
| Micronuclear | + | 0.7059 | 70.59% |
| Hepatotoxicity | + | 0.7535 | 75.35% |
| skin sensitisation | - | 0.8993 | 89.93% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6515 | 65.15% |
| Acute Oral Toxicity (c) | III | 0.5410 | 54.10% |
| Estrogen receptor binding | + | 0.9784 | 97.84% |
| Androgen receptor binding | + | 0.7113 | 71.13% |
| Thyroid receptor binding | + | 0.8883 | 88.83% |
| Glucocorticoid receptor binding | + | 0.9623 | 96.23% |
| Aromatase binding | + | 0.9156 | 91.56% |
| PPAR gamma | + | 0.9037 | 90.37% |
| Honey bee toxicity | - | 0.8570 | 85.70% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.9220 | 92.20% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.38% | 89.76% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.87% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.15% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.76% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.14% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.72% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.21% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.32% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.89% | 97.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.79% | 93.31% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.75% | 89.44% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.45% | 96.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.21% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.76% | 94.03% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 84.66% | 95.48% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 84.20% | 97.50% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 83.49% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.10% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.11% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.94% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.79% | 92.67% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.61% | 92.08% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.61% | 93.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.13% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.00% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10947217 |
| LOTUS | LTS0073102 |
| wikiData | Q75055133 |