(3-methylimidazol-4-yl)-(9H-pyrido[3,4-b]indol-1-yl)methanone
| Internal ID | 0f532f99-cb32-4e2b-bdf3-d0b5f7f8ac7d |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (3-methylimidazol-4-yl)-(9H-pyrido[3,4-b]indol-1-yl)methanone |
| SMILES (Canonical) | CN1C=NC=C1C(=O)C2=NC=CC3=C2NC4=CC=CC=C34 |
| SMILES (Isomeric) | CN1C=NC=C1C(=O)C2=NC=CC3=C2NC4=CC=CC=C34 |
| InChI | InChI=1S/C16H12N4O/c1-20-9-17-8-13(20)16(21)15-14-11(6-7-18-15)10-4-2-3-5-12(10)19-14/h2-9,19H,1H3 |
| InChI Key | AKUVPIGMKLIECB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H12N4O |
| Molecular Weight | 276.29 g/mol |
| Exact Mass | 276.10111102 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SCHEMBL6261889 |
| (3-methylimidazol-4-yl)-(9H-pyrido[3,4-b]indol-1-yl)methanone |
| BDBM50270509 |
| Methanone, (1-methyl-1H-imidazol-5-yl)-9H-pyrido[3,4-b]indol-1-yl- |
![2D Structure of (3-methylimidazol-4-yl)-(9H-pyrido[3,4-b]indol-1-yl)methanone](https://plantaedb.com/storage/docs/compounds/2023/11/3-methylimidazol-4-yl-9h-pyrido34-bindol-1-ylmethanone.jpg "2D Structure of (3-methylimidazol-4-yl)-(9H-pyrido[3,4-b]indol-1-yl)methanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.7412 | 74.12% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8046 | 80.46% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7854 | 78.54% |
| P-glycoprotein inhibitior | - | 0.6812 | 68.12% |
| P-glycoprotein substrate | - | 0.7038 | 70.38% |
| CYP3A4 substrate | + | 0.5203 | 52.03% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | + | 0.6842 | 68.42% |
| CYP2C9 inhibition | - | 0.7398 | 73.98% |
| CYP2C19 inhibition | - | 0.5058 | 50.58% |
| CYP2D6 inhibition | + | 0.5848 | 58.48% |
| CYP1A2 inhibition | + | 0.8480 | 84.80% |
| CYP2C8 inhibition | + | 0.4694 | 46.94% |
| CYP inhibitory promiscuity | + | 0.8811 | 88.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5283 | 52.83% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.7012 | 70.12% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7523 | 75.23% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6324 | 63.24% |
| skin sensitisation | - | 0.9247 | 92.47% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8603 | 86.03% |
| Acute Oral Toxicity (c) | III | 0.7217 | 72.17% |
| Estrogen receptor binding | + | 0.8795 | 87.95% |
| Androgen receptor binding | + | 0.7457 | 74.57% |
| Thyroid receptor binding | + | 0.7629 | 76.29% |
| Glucocorticoid receptor binding | + | 0.9323 | 93.23% |
| Aromatase binding | + | 0.9562 | 95.62% |
| PPAR gamma | - | 0.5542 | 55.42% |
| Honey bee toxicity | - | 0.9333 | 93.33% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.7684 | 76.84% |
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 | 98.38% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 93.84% | 97.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.39% | 98.59% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.08% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.98% | 85.14% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 90.31% | 96.47% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.27% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.72% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.54% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.64% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.32% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.76% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.27% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.40% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.37% | 90.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.31% | 92.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.62% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.27% | 96.67% |
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 | 513481 |
| LOTUS | LTS0243065 |
| wikiData | Q104913865 |