7-bromo-9H-pyrido[3,4-b]indole
| Internal ID | 6c62074a-f915-4d57-987d-743b2cb37ee0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 7-bromo-9H-pyrido[3,4-b]indole |
| SMILES (Canonical) | C1=CC2=C(C=C1Br)NC3=C2C=CN=C3 |
| SMILES (Isomeric) | C1=CC2=C(C=C1Br)NC3=C2C=CN=C3 |
| InChI | InChI=1S/C11H7BrN2/c12-7-1-2-8-9-3-4-13-6-11(9)14-10(8)5-7/h1-6,14H |
| InChI Key | QIIQCUUHBSIRSM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H7BrN2 |
| Molecular Weight | 247.09 g/mol |
| Exact Mass | 245.97926 g/mol |
| Topological Polar Surface Area (TPSA) | 28.70 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| Eudistomin O |
| 88704-40-9 |
| 7-bromo-beta-carboline |
| SCHEMBL2770395 |
| DTXSID50237268 |
| QIIQCUUHBSIRSM-UHFFFAOYSA-N |
| 9H-Pyrido(3,4-b)indole, 7-bromo- |
| CS-0046516 |
| D72787 |
![2D Structure of 7-bromo-9H-pyrido[3,4-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/7-bromo-9h-pyrido34-bindole.jpg "2D Structure of 7-bromo-9H-pyrido[3,4-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.7449 | 74.49% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5002 | 50.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6809 | 68.09% |
| P-glycoprotein inhibitior | - | 0.9646 | 96.46% |
| P-glycoprotein substrate | - | 0.9200 | 92.00% |
| CYP3A4 substrate | - | 0.6885 | 68.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7350 | 73.50% |
| CYP3A4 inhibition | + | 0.6502 | 65.02% |
| CYP2C9 inhibition | + | 0.6891 | 68.91% |
| CYP2C19 inhibition | + | 0.6177 | 61.77% |
| CYP2D6 inhibition | - | 0.8485 | 84.85% |
| CYP1A2 inhibition | + | 0.9017 | 90.17% |
| CYP2C8 inhibition | + | 0.7603 | 76.03% |
| CYP inhibitory promiscuity | + | 0.7609 | 76.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8638 | 86.38% |
| Carcinogenicity (trinary) | Non-required | 0.7104 | 71.04% |
| Eye corrosion | - | 0.9349 | 93.49% |
| Eye irritation | + | 0.8590 | 85.90% |
| Skin irritation | - | 0.6667 | 66.67% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5875 | 58.75% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.7611 | 76.11% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.6947 | 69.47% |
| Nephrotoxicity | - | 0.8657 | 86.57% |
| Acute Oral Toxicity (c) | III | 0.3437 | 34.37% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | + | 0.6519 | 65.19% |
| Thyroid receptor binding | + | 0.6939 | 69.39% |
| Glucocorticoid receptor binding | + | 0.8277 | 82.77% |
| Aromatase binding | + | 0.8806 | 88.06% |
| PPAR gamma | + | 0.8180 | 81.80% |
| Honey bee toxicity | - | 0.9026 | 90.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7900 | 79.00% |
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 | 99.15% | 93.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.03% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 98.27% | 85.30% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 95.62% | 96.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.49% | 98.59% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.87% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 91.01% | 99.23% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.91% | 89.92% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.58% | 97.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.56% | 94.62% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.80% | 80.96% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 85.03% | 91.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.02% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.24% | 96.09% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 83.70% | 94.70% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.26% | 93.40% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.18% | 97.36% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.65% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.46% | 94.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 81.94% | 93.53% |
| CHEMBL4617 | P11086 | Phenylethanolamine N-methyltransferase | 80.15% | 81.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145928 |
| LOTUS | LTS0251599 |
| wikiData | Q83119386 |