H-DL-Phe-DL-Pro-DL-Trp-DL-Leu-NH2
| Internal ID | 492f0c30-c469-4847-b638-e85245fb8d30 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40N6O4/c1-19(2)15-25(28(33)38)35-29(39)26(17-21-18-34-24-12-7-6-11-22(21)24)36-30(40)27-13-8-14-37(27)31(41)23(32)16-20-9-4-3-5-10-20/h3-7,9-12,18-19,23,25-27,34H,8,13-17,32H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40) |
| InChI Key | UPEPKNCUFJAHRM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40N6O4 |
| Molecular Weight | 560.70 g/mol |
| Exact Mass | 560.31110378 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| NSC-709846 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.8722 | 87.22% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5998 | 59.98% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.8267 | 82.67% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9739 | 97.39% |
| P-glycoprotein inhibitior | + | 0.8148 | 81.48% |
| P-glycoprotein substrate | + | 0.8344 | 83.44% |
| CYP3A4 substrate | + | 0.7027 | 70.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7690 | 76.90% |
| CYP3A4 inhibition | + | 0.7248 | 72.48% |
| CYP2C9 inhibition | - | 0.5054 | 50.54% |
| CYP2C19 inhibition | + | 0.5541 | 55.41% |
| CYP2D6 inhibition | - | 0.9137 | 91.37% |
| CYP1A2 inhibition | - | 0.8090 | 80.90% |
| CYP2C8 inhibition | - | 0.7092 | 70.92% |
| CYP inhibitory promiscuity | - | 0.5356 | 53.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6692 | 66.92% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.8024 | 80.24% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6437 | 64.37% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9145 | 91.45% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8898 | 88.98% |
| Acute Oral Toxicity (c) | III | 0.7194 | 71.94% |
| Estrogen receptor binding | + | 0.7008 | 70.08% |
| Androgen receptor binding | + | 0.5633 | 56.33% |
| Thyroid receptor binding | + | 0.5905 | 59.05% |
| Glucocorticoid receptor binding | + | 0.7264 | 72.64% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7337 | 73.37% |
| Honey bee toxicity | - | 0.8549 | 85.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | + | 0.9553 | 95.53% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.88% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.81% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.35% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.13% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.83% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.80% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.42% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.04% | 98.24% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.93% | 83.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.91% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.63% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.40% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.01% | 90.20% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.52% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.48% | 95.89% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 90.33% | 96.67% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.24% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.92% | 91.19% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 89.88% | 96.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.11% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.00% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.87% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.81% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.34% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.26% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.09% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.06% | 89.62% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.12% | 96.28% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.03% | 92.12% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.93% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.44% | 96.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.28% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.68% | 100.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.62% | 97.50% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 81.12% | 98.89% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.72% | 97.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.60% | 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 | 399185 |
| LOTUS | LTS0057404 |
| wikiData | Q105276740 |