H-DL-Phe-DL-Pro-DL-Trp-DL-Pro-NH2
| Internal ID | 28734c58-02bf-4e7b-a9c6-87d2228b02b6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 1-(2-amino-3-phenylpropanoyl)-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N5CCCC5C(=O)N |
| SMILES (Isomeric) | C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N5CCCC5C(=O)N |
| InChI | InChI=1S/C30H36N6O4/c31-22(16-19-8-2-1-3-9-19)29(39)36-15-7-13-26(36)28(38)34-24(30(40)35-14-6-12-25(35)27(32)37)17-20-18-33-23-11-5-4-10-21(20)23/h1-5,8-11,18,22,24-26,33H,6-7,12-17,31H2,(H2,32,37)(H,34,38) |
| InChI Key | PWIWCVBUQJLBEK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36N6O4 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.27980365 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| NSC-709845 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9323 | 93.23% |
| Caco-2 | - | 0.8881 | 88.81% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5906 | 59.06% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.5862 | 58.62% |
| BSEP inhibitior | + | 0.9717 | 97.17% |
| P-glycoprotein inhibitior | + | 0.8426 | 84.26% |
| P-glycoprotein substrate | + | 0.6447 | 64.47% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7424 | 74.24% |
| CYP3A4 inhibition | + | 0.7138 | 71.38% |
| CYP2C9 inhibition | - | 0.5111 | 51.11% |
| CYP2C19 inhibition | + | 0.6629 | 66.29% |
| CYP2D6 inhibition | - | 0.8413 | 84.13% |
| CYP1A2 inhibition | - | 0.8260 | 82.60% |
| CYP2C8 inhibition | - | 0.7707 | 77.07% |
| CYP inhibitory promiscuity | + | 0.7262 | 72.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6435 | 64.35% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | - | 0.7875 | 78.75% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.7870 | 78.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3855 | 38.55% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9318 | 93.18% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8836 | 88.36% |
| Acute Oral Toxicity (c) | III | 0.7065 | 70.65% |
| Estrogen receptor binding | + | 0.5899 | 58.99% |
| Androgen receptor binding | + | 0.6421 | 64.21% |
| Thyroid receptor binding | - | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.6617 | 66.17% |
| Aromatase binding | - | 0.5465 | 54.65% |
| PPAR gamma | + | 0.6508 | 65.08% |
| Honey bee toxicity | - | 0.8462 | 84.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.7907 | 79.07% |
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 | 98.69% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.52% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.71% | 98.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.17% | 93.99% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.90% | 98.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.25% | 91.81% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.93% | 88.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.32% | 90.20% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.98% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 91.21% | 96.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.51% | 90.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.43% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.18% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.05% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.75% | 91.19% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 87.69% | 87.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.62% | 100.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.78% | 98.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.22% | 89.62% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.76% | 82.86% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.32% | 98.59% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 84.32% | 96.28% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.81% | 90.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.70% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.63% | 100.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.93% | 80.71% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 82.37% | 99.52% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 81.11% | 98.33% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 80.48% | 90.95% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.11% | 95.48% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.08% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 399184 |
| LOTUS | LTS0169931 |
| wikiData | Q105215865 |