2,5-Bis(3-indolylmethyl)pyrazine
| Internal ID | cec50440-88b6-4cc6-9117-97ead6ed0922 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-[[5-(1H-indol-3-ylmethyl)pyrazin-2-yl]methyl]-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H18N4/c1-3-7-21-19(5-1)15(11-25-21)9-17-13-24-18(14-23-17)10-16-12-26-22-8-4-2-6-20(16)22/h1-8,11-14,25-26H,9-10H2 |
| InChI Key | RHJXWEMDQPYNAJ-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C22H18N4 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.153146591 g/mol |
| Topological Polar Surface Area (TPSA) | 57.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL465079 |
| SCHEMBL16431196 |
| 3-[[5-(1H-indol-3-ylmethyl)pyrazin-2-yl]methyl]-1H-indole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.7529 | 75.29% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4464 | 44.64% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9752 | 97.52% |
| P-glycoprotein inhibitior | + | 0.7465 | 74.65% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | - | 0.5459 | 54.59% |
| CYP2C9 substrate | - | 0.8134 | 81.34% |
| CYP2D6 substrate | + | 0.4031 | 40.31% |
| CYP3A4 inhibition | + | 0.6328 | 63.28% |
| CYP2C9 inhibition | - | 0.5844 | 58.44% |
| CYP2C19 inhibition | - | 0.5870 | 58.70% |
| CYP2D6 inhibition | + | 0.9140 | 91.40% |
| CYP1A2 inhibition | + | 0.8409 | 84.09% |
| CYP2C8 inhibition | - | 0.6198 | 61.98% |
| CYP inhibitory promiscuity | + | 0.7556 | 75.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7474 | 74.74% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.7228 | 72.28% |
| Skin irritation | - | 0.6293 | 62.93% |
| Skin corrosion | - | 0.9061 | 90.61% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8934 | 89.34% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8525 | 85.25% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6538 | 65.38% |
| Acute Oral Toxicity (c) | III | 0.6627 | 66.27% |
| Estrogen receptor binding | + | 0.9534 | 95.34% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7116 | 71.16% |
| Glucocorticoid receptor binding | + | 0.7736 | 77.36% |
| Aromatase binding | + | 0.8979 | 89.79% |
| PPAR gamma | + | 0.8310 | 83.10% |
| Honey bee toxicity | - | 0.8192 | 81.92% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5186 | 51.86% |
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 | 92.85% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.84% | 94.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.30% | 88.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.20% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.43% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.09% | 96.39% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.46% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.90% | 94.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.59% | 89.44% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.35% | 98.75% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 83.08% | 91.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.33% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.46% | 89.92% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.10% | 92.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.99% | 93.81% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.83% | 85.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.47% | 98.59% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.46% | 89.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.16% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11131566 |
| LOTUS | LTS0178558 |
| wikiData | Q104196596 |