7,8-dichloro-9-methyl-9H-pyrido(3,4-b)indole
| Internal ID | aab22fa2-bd8f-4640-b9ac-7f6998208b27 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 7,8-dichloro-9-methylpyrido[3,4-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H8Cl2N2/c1-16-10-6-15-5-4-7(10)8-2-3-9(13)11(14)12(8)16/h2-6H,1H3 |
| InChI Key | XGTYSLIGRKUXED-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H8Cl2N2 |
| Molecular Weight | 251.11 g/mol |
| Exact Mass | 250.0064537 g/mol |
| Topological Polar Surface Area (TPSA) | 17.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 156312-10-6 |
| 7,8-dichloro-9-methylpyrido[3,4-b]indole |
| 7,8-Dichloro-9-methyl-9H-pyrido(3,4-b)indole |
| MLS005148198 |
| CHEMBL510302 |
| SCHEMBL3305155 |
| DTXSID40166078 |
| SMR003965433 |
| 9H-Pyrido(3,4-b)indole, 7,8-dichloro-9-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.9543 | 95.43% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5010 | 50.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9533 | 95.33% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5819 | 58.19% |
| BSEP inhibitior | - | 0.4498 | 44.98% |
| P-glycoprotein inhibitior | - | 0.9660 | 96.60% |
| P-glycoprotein substrate | - | 0.8404 | 84.04% |
| CYP3A4 substrate | - | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | + | 0.7631 | 76.31% |
| CYP2C9 inhibition | + | 0.5190 | 51.90% |
| CYP2C19 inhibition | + | 0.7129 | 71.29% |
| CYP2D6 inhibition | + | 0.6450 | 64.50% |
| CYP1A2 inhibition | + | 0.8458 | 84.58% |
| CYP2C8 inhibition | + | 0.5615 | 56.15% |
| CYP inhibitory promiscuity | + | 0.9424 | 94.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8637 | 86.37% |
| Carcinogenicity (trinary) | Non-required | 0.5286 | 52.86% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | + | 0.6293 | 62.93% |
| Skin irritation | - | 0.5470 | 54.70% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5536 | 55.36% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7698 | 76.98% |
| skin sensitisation | - | 0.6880 | 68.80% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7833 | 78.33% |
| Acute Oral Toxicity (c) | III | 0.4706 | 47.06% |
| Estrogen receptor binding | + | 0.9141 | 91.41% |
| Androgen receptor binding | - | 0.5406 | 54.06% |
| Thyroid receptor binding | + | 0.8101 | 81.01% |
| Glucocorticoid receptor binding | + | 0.8791 | 87.91% |
| Aromatase binding | + | 0.8334 | 83.34% |
| PPAR gamma | + | 0.6372 | 63.72% |
| Honey bee toxicity | - | 0.9699 | 96.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8360 | 83.60% |
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 |
|---|---|---|---|---|
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 98.25% | 93.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.91% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.99% | 85.30% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.12% | 89.62% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.55% | 85.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.71% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.02% | 98.59% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.92% | 80.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.68% | 93.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.21% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.93% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.62% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.58% | 92.29% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.87% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.35% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.98% | 96.00% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 81.90% | 97.98% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.34% | 99.09% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 80.20% | 95.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 189884 |
| LOTUS | LTS0103587 |
| wikiData | Q77500334 |