6-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione
| Internal ID | 0d4a1f75-9ffb-4bec-b581-376605c26d31 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 6-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione |
| SMILES (Canonical) | CC(C1C(=O)NC(C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)O |
| SMILES (Isomeric) | CC(C1C(=O)NC(C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)O |
| InChI | InChI=1S/C16H19N3O3S/c1-9(20)13-14(21)19-16(23-2,15(22)18-13)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13,17,20H,7H2,1-2H3,(H,18,22)(H,19,21) |
| InChI Key | JHVDPKPGLJIADF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19N3O3S |
| Molecular Weight | 333.40 g/mol |
| Exact Mass | 333.11471265 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7756 | 77.56% |
| Caco-2 | - | 0.6175 | 61.75% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6076 | 60.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8649 | 86.49% |
| BSEP inhibitior | + | 0.6672 | 66.72% |
| P-glycoprotein inhibitior | - | 0.9111 | 91.11% |
| P-glycoprotein substrate | - | 0.5883 | 58.83% |
| CYP3A4 substrate | + | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8118 | 81.18% |
| CYP3A4 inhibition | - | 0.6647 | 66.47% |
| CYP2C9 inhibition | - | 0.7286 | 72.86% |
| CYP2C19 inhibition | - | 0.7316 | 73.16% |
| CYP2D6 inhibition | - | 0.8560 | 85.60% |
| CYP1A2 inhibition | - | 0.6590 | 65.90% |
| CYP2C8 inhibition | - | 0.7955 | 79.55% |
| CYP inhibitory promiscuity | - | 0.5128 | 51.28% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5996 | 59.96% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9949 | 99.49% |
| Skin irritation | - | 0.7900 | 79.00% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5371 | 53.71% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5068 | 50.68% |
| skin sensitisation | - | 0.8655 | 86.55% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6671 | 66.71% |
| Acute Oral Toxicity (c) | III | 0.5790 | 57.90% |
| Estrogen receptor binding | - | 0.6255 | 62.55% |
| Androgen receptor binding | - | 0.5095 | 50.95% |
| Thyroid receptor binding | - | 0.6159 | 61.59% |
| Glucocorticoid receptor binding | + | 0.5674 | 56.74% |
| Aromatase binding | + | 0.5403 | 54.03% |
| PPAR gamma | + | 0.5501 | 55.01% |
| Honey bee toxicity | - | 0.7582 | 75.82% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.4399 | 43.99% |
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 | 99.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 95.49% | 83.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.22% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.95% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.76% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.69% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.15% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.99% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.86% | 95.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.34% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.68% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.25% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.46% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.44% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.44% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.81% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.93% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.06% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163027711 |
| LOTUS | LTS0274188 |
| wikiData | Q104169548 |