3-((6-methylpyrazin-2-yl)methyl)-1H-indole
| Internal ID | 1c086109-b9c2-40f1-9ba0-31324692cfe5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-[(6-methylpyrazin-2-yl)methyl]-1H-indole |
| SMILES (Canonical) | CC1=CN=CC(=N1)CC2=CNC3=CC=CC=C32 |
| SMILES (Isomeric) | CC1=CN=CC(=N1)CC2=CNC3=CC=CC=C32 |
| InChI | InChI=1S/C14H13N3/c1-10-7-15-9-12(17-10)6-11-8-16-14-5-3-2-4-13(11)14/h2-5,7-9,16H,6H2,1H3 |
| InChI Key | TXUIOGQWBZRYCG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H13N3 |
| Molecular Weight | 223.27 g/mol |
| Exact Mass | 223.110947427 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 3-[(6-methylpyrazin-2-yl)methyl]-1h-indole |
| CHEMBL5194319 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.6250 | 62.50% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5473 | 54.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6261 | 62.61% |
| P-glycoprotein inhibitior | - | 0.9456 | 94.56% |
| P-glycoprotein substrate | - | 0.8902 | 89.02% |
| CYP3A4 substrate | + | 0.5129 | 51.29% |
| CYP2C9 substrate | - | 0.8229 | 82.29% |
| CYP2D6 substrate | + | 0.3566 | 35.66% |
| CYP3A4 inhibition | + | 0.6319 | 63.19% |
| CYP2C9 inhibition | - | 0.7842 | 78.42% |
| CYP2C19 inhibition | - | 0.5984 | 59.84% |
| CYP2D6 inhibition | + | 0.8061 | 80.61% |
| CYP1A2 inhibition | + | 0.8737 | 87.37% |
| CYP2C8 inhibition | + | 0.4826 | 48.26% |
| CYP inhibitory promiscuity | + | 0.6952 | 69.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.6342 | 63.42% |
| Skin irritation | - | 0.6397 | 63.97% |
| Skin corrosion | - | 0.8957 | 89.57% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3737 | 37.37% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5146 | 51.46% |
| skin sensitisation | - | 0.8252 | 82.52% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6907 | 69.07% |
| Acute Oral Toxicity (c) | III | 0.7659 | 76.59% |
| Estrogen receptor binding | + | 0.9045 | 90.45% |
| Androgen receptor binding | - | 0.8370 | 83.70% |
| Thyroid receptor binding | + | 0.5950 | 59.50% |
| Glucocorticoid receptor binding | + | 0.7246 | 72.46% |
| Aromatase binding | + | 0.8151 | 81.51% |
| PPAR gamma | + | 0.7083 | 70.83% |
| Honey bee toxicity | - | 0.8589 | 85.89% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4553 | 45.53% |
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 |
|---|---|---|---|---|
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 92.98% | 96.39% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.32% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.04% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.05% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.82% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.69% | 94.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.02% | 89.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.63% | 93.65% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.22% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.69% | 97.79% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.75% | 92.68% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.65% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.24% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.21% | 87.45% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.93% | 96.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.46% | 98.59% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.93% | 93.10% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.68% | 97.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.19% | 89.44% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.04% | 93.99% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.27% | 96.42% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 80.24% | 96.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586662 |
| LOTUS | LTS0050654 |
| wikiData | Q77511580 |