H-DL-Pro-DL-Trp-DL-Leu-NH2
| Internal ID | b482486e-79b8-4022-910e-3591b3f08764 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H31N5O3/c1-13(2)10-18(20(23)28)26-22(30)19(27-21(29)17-8-5-9-24-17)11-14-12-25-16-7-4-3-6-15(14)16/h3-4,6-7,12-13,17-19,24-25H,5,8-11H2,1-2H3,(H2,23,28)(H,26,30)(H,27,29) |
| InChI Key | XQODYAXPPNYXBO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31N5O3 |
| Molecular Weight | 413.50 g/mol |
| Exact Mass | 413.24268987 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.8245 | 82.45% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4505 | 45.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9361 | 93.61% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.8232 | 82.32% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8772 | 87.72% |
| P-glycoprotein inhibitior | + | 0.6741 | 67.41% |
| P-glycoprotein substrate | + | 0.8290 | 82.90% |
| CYP3A4 substrate | + | 0.6597 | 65.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7361 | 73.61% |
| CYP3A4 inhibition | - | 0.8900 | 89.00% |
| CYP2C9 inhibition | - | 0.7987 | 79.87% |
| CYP2C19 inhibition | - | 0.6874 | 68.74% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | + | 0.5372 | 53.72% |
| CYP2C8 inhibition | - | 0.7142 | 71.42% |
| CYP inhibitory promiscuity | - | 0.8445 | 84.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7064 | 70.64% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9931 | 99.31% |
| Skin irritation | - | 0.8061 | 80.61% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8102 | 81.02% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5807 | 58.07% |
| skin sensitisation | - | 0.9020 | 90.20% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8706 | 87.06% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8579 | 85.79% |
| Acute Oral Toxicity (c) | III | 0.6659 | 66.59% |
| Estrogen receptor binding | - | 0.4752 | 47.52% |
| Androgen receptor binding | + | 0.6042 | 60.42% |
| Thyroid receptor binding | - | 0.5696 | 56.96% |
| Glucocorticoid receptor binding | + | 0.5681 | 56.81% |
| Aromatase binding | - | 0.5611 | 56.11% |
| PPAR gamma | + | 0.6038 | 60.38% |
| Honey bee toxicity | - | 0.8806 | 88.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7949 | 79.49% |
| Fish aquatic toxicity | - | 0.4446 | 44.46% |
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 | 99.89% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.76% | 91.11% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 98.62% | 83.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.85% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.08% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.60% | 88.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.09% | 91.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.21% | 89.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 92.90% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.64% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.45% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.49% | 98.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.49% | 90.08% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 91.34% | 95.38% |
| CHEMBL5028 | O14672 | ADAM10 | 89.53% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.25% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.32% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.39% | 97.14% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 85.61% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 85.12% | 98.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.29% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.63% | 96.47% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.47% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.10% | 97.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.87% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.66% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.53% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.46% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.42% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.15% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.07% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.70% | 96.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.64% | 82.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.76% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85708564 |
| LOTUS | LTS0160221 |
| wikiData | Q105339925 |