3-(1H-indol-3-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
| Internal ID | c716c700-1687-4d1f-a809-a8d47633e41e |
| 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)-6-propan-2-ylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20) |
| InChI Key | WNWCQIPRIITCPM-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H19N3O2 |
| Molecular Weight | 285.34 g/mol |
| Exact Mass | 285.147726857 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| NSC-107097 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.7530 | 75.30% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7571 | 75.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.7668 | 76.68% |
| OCT2 inhibitior | - | 0.7966 | 79.66% |
| BSEP inhibitior | + | 0.6055 | 60.55% |
| P-glycoprotein inhibitior | - | 0.8537 | 85.37% |
| P-glycoprotein substrate | - | 0.5946 | 59.46% |
| CYP3A4 substrate | + | 0.5320 | 53.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | - | 0.6322 | 63.22% |
| CYP2C9 inhibition | - | 0.8321 | 83.21% |
| CYP2C19 inhibition | - | 0.6236 | 62.36% |
| CYP2D6 inhibition | - | 0.8616 | 86.16% |
| CYP1A2 inhibition | - | 0.6389 | 63.89% |
| CYP2C8 inhibition | - | 0.9160 | 91.60% |
| CYP inhibitory promiscuity | + | 0.5688 | 56.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6400 | 64.00% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9944 | 99.44% |
| Skin irritation | - | 0.8239 | 82.39% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7389 | 73.89% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5537 | 55.37% |
| skin sensitisation | - | 0.9039 | 90.39% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6356 | 63.56% |
| Acute Oral Toxicity (c) | III | 0.5767 | 57.67% |
| Estrogen receptor binding | - | 0.5765 | 57.65% |
| Androgen receptor binding | - | 0.5824 | 58.24% |
| Thyroid receptor binding | - | 0.6599 | 65.99% |
| Glucocorticoid receptor binding | - | 0.4868 | 48.68% |
| Aromatase binding | + | 0.5915 | 59.15% |
| PPAR gamma | - | 0.6901 | 69.01% |
| Honey bee toxicity | - | 0.8955 | 89.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.5499 | 54.99% |
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 | 98.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.40% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.62% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.99% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.17% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.14% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.25% | 97.79% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.02% | 83.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.48% | 92.62% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.38% | 98.57% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.38% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.80% | 98.59% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.57% | 95.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.83% | 97.64% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.38% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.77% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.45% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.18% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.95% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.44% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.30% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.03% | 98.75% |
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 | 267591 |
| LOTUS | LTS0218464 |
| wikiData | Q104200454 |