3-(1H-indol-3-ylmethyl)-1,6-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | 56fbe538-c622-43b5-98a5-1ab0acfc5f22 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-(1H-indol-3-ylmethyl)-1,6-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21N3O2S2/c1-16(23-3)14(21)19-17(24-4,15(22)20(16)2)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,18H,9H2,1-4H3,(H,19,21) |
| InChI Key | MUVHKGMQAIWHRP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21N3O2S2 |
| Molecular Weight | 363.50 g/mol |
| Exact Mass | 363.10751927 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8539 | 85.39% |
| Caco-2 | + | 0.5529 | 55.29% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.4466 | 44.66% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9050 | 90.50% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6963 | 69.63% |
| BSEP inhibitior | + | 0.6554 | 65.54% |
| P-glycoprotein inhibitior | - | 0.7848 | 78.48% |
| P-glycoprotein substrate | - | 0.7260 | 72.60% |
| CYP3A4 substrate | + | 0.6054 | 60.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | + | 0.6940 | 69.40% |
| CYP2C9 inhibition | - | 0.6841 | 68.41% |
| CYP2C19 inhibition | - | 0.5793 | 57.93% |
| CYP2D6 inhibition | - | 0.8470 | 84.70% |
| CYP1A2 inhibition | - | 0.6819 | 68.19% |
| CYP2C8 inhibition | - | 0.8417 | 84.17% |
| CYP inhibitory promiscuity | + | 0.6944 | 69.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5905 | 59.05% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9919 | 99.19% |
| Skin irritation | - | 0.7699 | 76.99% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7250 | 72.50% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4672 | 46.72% |
| Acute Oral Toxicity (c) | III | 0.5333 | 53.33% |
| Estrogen receptor binding | - | 0.5277 | 52.77% |
| Androgen receptor binding | + | 0.6354 | 63.54% |
| Thyroid receptor binding | + | 0.7642 | 76.42% |
| Glucocorticoid receptor binding | + | 0.5452 | 54.52% |
| Aromatase binding | + | 0.6151 | 61.51% |
| PPAR gamma | + | 0.6134 | 61.34% |
| Honey bee toxicity | - | 0.8270 | 82.70% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7682 | 76.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.96% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.44% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.03% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.14% | 93.99% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.24% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.87% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.45% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.00% | 86.33% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.70% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.40% | 94.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.93% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.75% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.49% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065409 |
| LOTUS | LTS0077351 |
| wikiData | Q104172085 |