Methyl 1-((2-methyl carbamate)ethyl)-beta-carboline-3-carboxylate
| Internal ID | aef2694e-efd1-4ea1-8d18-a3de81e5ff2a |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | methyl 1-[3-(methylamino)-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylate |
| SMILES (Canonical) | CNC(=O)CCC1=C2C(=CC(=N1)C(=O)OC)C3=CC=CC=C3N2 |
| SMILES (Isomeric) | CNC(=O)CCC1=C2C(=CC(=N1)C(=O)OC)C3=CC=CC=C3N2 |
| InChI | InChI=1S/C17H17N3O3/c1-18-15(21)8-7-13-16-11(9-14(19-13)17(22)23-2)10-5-3-4-6-12(10)20-16/h3-6,9,20H,7-8H2,1-2H3,(H,18,21) |
| InChI Key | MOQLUICCHUPWRB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H17N3O3 |
| Molecular Weight | 311.33 g/mol |
| Exact Mass | 311.12699141 g/mol |
| Topological Polar Surface Area (TPSA) | 84.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | + | 0.7580 | 75.80% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7750 | 77.50% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.7209 | 72.09% |
| OCT2 inhibitior | - | 0.5649 | 56.49% |
| BSEP inhibitior | + | 0.6800 | 68.00% |
| P-glycoprotein inhibitior | - | 0.6927 | 69.27% |
| P-glycoprotein substrate | - | 0.6185 | 61.85% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | - | 0.6823 | 68.23% |
| CYP2C9 inhibition | - | 0.7486 | 74.86% |
| CYP2C19 inhibition | - | 0.7136 | 71.36% |
| CYP2D6 inhibition | - | 0.8863 | 88.63% |
| CYP1A2 inhibition | - | 0.5190 | 51.90% |
| CYP2C8 inhibition | + | 0.7968 | 79.68% |
| CYP inhibitory promiscuity | + | 0.7032 | 70.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6804 | 68.04% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9771 | 97.71% |
| Skin irritation | - | 0.8259 | 82.59% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6992 | 69.92% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6199 | 61.99% |
| skin sensitisation | - | 0.9156 | 91.56% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7746 | 77.46% |
| Acute Oral Toxicity (c) | III | 0.6553 | 65.53% |
| Estrogen receptor binding | + | 0.7409 | 74.09% |
| Androgen receptor binding | - | 0.5548 | 55.48% |
| Thyroid receptor binding | + | 0.6828 | 68.28% |
| Glucocorticoid receptor binding | + | 0.7138 | 71.38% |
| Aromatase binding | - | 0.5552 | 55.52% |
| PPAR gamma | + | 0.7895 | 78.95% |
| Honey bee toxicity | - | 0.7989 | 79.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5486 | 54.86% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.80% | 99.17% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 90.61% | 97.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.04% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.04% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.95% | 98.59% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.27% | 97.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.89% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.44% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.34% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.94% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.73% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.59% | 96.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.14% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.07% | 95.50% |
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 | 139583351 |
| LOTUS | LTS0238896 |
| wikiData | Q75059476 |