CID 23425843
| Internal ID | 63be82f5-623f-43fa-b8b2-65812aab24e3 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-2-phenylethanone |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=O)C2=NC=CC3=C2NC4=C3C=CC(=C4)Br |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(=O)C2=NC=CC3=C2NC4=C3C=CC(=C4)Br |
| InChI | InChI=1S/C19H13BrN2O/c20-13-6-7-14-15-8-9-21-19(18(15)22-16(14)11-13)17(23)10-12-4-2-1-3-5-12/h1-9,11,22H,10H2 |
| InChI Key | LXFYFAZNYYSTME-UHFFFAOYSA-N |
| Popularity | 0 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-(7-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 | + | 0.5561 | 55.61% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7120 | 71.20% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9205 | 92.05% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8648 | 86.48% |
| P-glycoprotein inhibitior | - | 0.7046 | 70.46% |
| P-glycoprotein substrate | - | 0.8260 | 82.60% |
| CYP3A4 substrate | - | 0.5084 | 50.84% |
| 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 | + | 0.7373 | 73.73% |
| 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 | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7396 | 73.96% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7334 | 73.34% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5428 | 54.28% |
| Nephrotoxicity | - | 0.9412 | 94.12% |
| Acute Oral Toxicity (c) | III | 0.6562 | 65.62% |
| Estrogen receptor binding | + | 0.9334 | 93.34% |
| Androgen receptor binding | + | 0.8668 | 86.68% |
| Thyroid receptor binding | + | 0.6419 | 64.19% |
| Glucocorticoid receptor binding | + | 0.8541 | 85.41% |
| Aromatase binding | + | 0.9022 | 90.22% |
| PPAR gamma | + | 0.9067 | 90.67% |
| Honey bee toxicity | - | 0.9107 | 91.07% |
| 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 | 95.72% | 96.09% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 94.70% | 93.24% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 94.47% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.15% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.08% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.99% | 92.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.02% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.78% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.73% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 87.96% | 90.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.06% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 86.82% | 89.76% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.21% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.04% | 94.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 81.95% | 96.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.55% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23425843 |
| LOTUS | LTS0123951 |
| wikiData | Q105158825 |