1-(6-bromo-9H-pyrido[3,4-b]indol-1-yl)-2-phenylethanone
| Internal ID | cb11369c-3091-451e-9ab9-219767e8e0ee |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-(6-bromo-9H-pyrido[3,4-b]indol-1-yl)-2-phenylethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H13BrN2O/c20-13-6-7-16-15(11-13)14-8-9-21-19(18(14)22-16)17(23)10-12-4-2-1-3-5-12/h1-9,11,22H,10H2 |
| InChI Key | OYTXGTJRWYPFKO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H13BrN2O |
| Molecular Weight | 365.20 g/mol |
| Exact Mass | 364.02113 g/mol |
| Topological Polar Surface Area (TPSA) | 45.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 1-(6-bromo-9H-pyrido[3,4-b]indol-1-yl)-2-phenylethanone |
![2D Structure of 1-(6-bromo-9H-pyrido[3,4-b]indol-1-yl)-2-phenylethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-6-bromo-9h-pyrido34-bindol-1-yl-2-phenylethanone.jpg "2D Structure of 1-(6-bromo-9H-pyrido[3,4-b]indol-1-yl)-2-phenylethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.5177 | 51.77% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7120 | 71.20% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8644 | 86.44% |
| P-glycoprotein inhibitior | - | 0.7120 | 71.20% |
| P-glycoprotein substrate | - | 0.8377 | 83.77% |
| CYP3A4 substrate | - | 0.5073 | 50.73% |
| CYP2C9 substrate | - | 0.5808 | 58.08% |
| CYP2D6 substrate | - | 0.8126 | 81.26% |
| CYP3A4 inhibition | + | 0.6694 | 66.94% |
| CYP2C9 inhibition | - | 0.6789 | 67.89% |
| CYP2C19 inhibition | + | 0.6573 | 65.73% |
| CYP2D6 inhibition | - | 0.7006 | 70.06% |
| CYP1A2 inhibition | + | 0.8834 | 88.34% |
| CYP2C8 inhibition | + | 0.6961 | 69.61% |
| CYP inhibitory promiscuity | + | 0.8671 | 86.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8229 | 82.29% |
| Carcinogenicity (trinary) | Non-required | 0.6590 | 65.90% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.9553 | 95.53% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7320 | 73.20% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6709 | 67.09% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5428 | 54.28% |
| Nephrotoxicity | - | 0.9140 | 91.40% |
| Acute Oral Toxicity (c) | III | 0.6562 | 65.62% |
| Estrogen receptor binding | + | 0.9320 | 93.20% |
| Androgen receptor binding | + | 0.8266 | 82.66% |
| Thyroid receptor binding | + | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | + | 0.8430 | 84.30% |
| Aromatase binding | + | 0.8917 | 89.17% |
| PPAR gamma | + | 0.9145 | 91.45% |
| Honey bee toxicity | - | 0.9167 | 91.67% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6705 | 67.05% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.52% | 94.62% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 94.17% | 97.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 93.36% | 92.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.51% | 91.71% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 90.60% | 93.24% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 90.34% | 96.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.26% | 94.45% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 87.60% | 90.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.06% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.02% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.23% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.02% | 85.14% |
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 | 10861445 |
| LOTUS | LTS0275194 |
| wikiData | Q105203539 |