(9-Acetyl-7-bromopyrido[3,4-b]indol-6-yl) acetate
| Internal ID | 26437b2d-87ec-43f0-ae93-2f80dd711df2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (9-acetyl-7-bromopyrido[3,4-b]indol-6-yl) acetate |
| SMILES (Canonical) | CC(=O)N1C2=CC(=C(C=C2C3=C1C=NC=C3)OC(=O)C)Br |
| SMILES (Isomeric) | CC(=O)N1C2=CC(=C(C=C2C3=C1C=NC=C3)OC(=O)C)Br |
| InChI | InChI=1S/C15H11BrN2O3/c1-8(19)18-13-6-12(16)15(21-9(2)20)5-11(13)10-3-4-17-7-14(10)18/h3-7H,1-2H3 |
| InChI Key | WAQMAUZBBFONMB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H11BrN2O3 |
| Molecular Weight | 347.16 g/mol |
| Exact Mass | 345.99530 g/mol |
| Topological Polar Surface Area (TPSA) | 61.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (9-Acetyl-7-bromopyrido[3,4-b]indol-6-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9-acetyl-7-bromopyrido34-bindol-6-yl-acetate.jpg "2D Structure of (9-Acetyl-7-bromopyrido[3,4-b]indol-6-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.7487 | 74.87% |
| Blood Brain Barrier | + | 0.8287 | 82.87% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5464 | 54.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9634 | 96.34% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8883 | 88.83% |
| BSEP inhibitior | + | 0.6024 | 60.24% |
| P-glycoprotein inhibitior | - | 0.8213 | 82.13% |
| P-glycoprotein substrate | - | 0.7837 | 78.37% |
| CYP3A4 substrate | - | 0.5511 | 55.11% |
| CYP2C9 substrate | - | 0.5776 | 57.76% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.5682 | 56.82% |
| CYP2C9 inhibition | + | 0.6422 | 64.22% |
| CYP2C19 inhibition | + | 0.6956 | 69.56% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | + | 0.8459 | 84.59% |
| CYP2C8 inhibition | + | 0.7090 | 70.90% |
| CYP inhibitory promiscuity | + | 0.9009 | 90.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8268 | 82.68% |
| Carcinogenicity (trinary) | Danger | 0.4036 | 40.36% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.8510 | 85.10% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5580 | 55.80% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9201 | 92.01% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7257 | 72.57% |
| Acute Oral Toxicity (c) | III | 0.5464 | 54.64% |
| Estrogen receptor binding | + | 0.7926 | 79.26% |
| Androgen receptor binding | - | 0.5299 | 52.99% |
| Thyroid receptor binding | + | 0.5641 | 56.41% |
| Glucocorticoid receptor binding | + | 0.7272 | 72.72% |
| Aromatase binding | + | 0.6263 | 62.63% |
| PPAR gamma | - | 0.6673 | 66.73% |
| Honey bee toxicity | - | 0.8902 | 89.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5204 | 52.04% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
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 | 96.10% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.96% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.04% | 86.33% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 88.14% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.27% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.26% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.23% | 93.65% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.15% | 92.29% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.55% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.94% | 89.62% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 83.43% | 93.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.35% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.19% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.90% | 98.59% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.22% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 23247394 |
| LOTUS | LTS0003889 |
| wikiData | Q105300417 |