H-bAla(2-OH,3-Bn)-DL-Leu-DL-Pro-DL-Pro-OH
| Internal ID | d58c51ba-7f46-49df-b386-4c02e2620af0 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38N4O6/c1-16(2)14-19(28-23(32)22(31)18(27)15-17-8-4-3-5-9-17)24(33)29-12-6-10-20(29)25(34)30-13-7-11-21(30)26(35)36/h3-5,8-9,16,18-22,31H,6-7,10-15,27H2,1-2H3,(H,28,32)(H,35,36) |
| InChI Key | CEQMEILRVSCKGT-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C26H38N4O6 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.27913494 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| 123652-87-9 |
| AKOS040747306 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6287 | 62.87% |
| Caco-2 | - | 0.8303 | 83.03% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6030 | 60.30% |
| OATP2B1 inhibitior | - | 0.8646 | 86.46% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6409 | 64.09% |
| P-glycoprotein inhibitior | + | 0.5726 | 57.26% |
| P-glycoprotein substrate | + | 0.7639 | 76.39% |
| CYP3A4 substrate | + | 0.6171 | 61.71% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.7684 | 76.84% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.8680 | 86.80% |
| CYP2C19 inhibition | - | 0.7136 | 71.36% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.8764 | 87.64% |
| CYP2C8 inhibition | - | 0.8475 | 84.75% |
| CYP inhibitory promiscuity | - | 0.9062 | 90.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6717 | 67.17% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9653 | 96.53% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5708 | 57.08% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8877 | 88.77% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8778 | 87.78% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | + | 0.5962 | 59.62% |
| Androgen receptor binding | + | 0.6935 | 69.35% |
| Thyroid receptor binding | - | 0.6025 | 60.25% |
| Glucocorticoid receptor binding | + | 0.6113 | 61.13% |
| Aromatase binding | - | 0.5748 | 57.48% |
| PPAR gamma | + | 0.6213 | 62.13% |
| Honey bee toxicity | - | 0.9074 | 90.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8261 | 82.61% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1907 | P15144 | Aminopeptidase N |
19 nM 19 nM |
Ki Ki |
via Super-PRED
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.71% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.19% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.63% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.00% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.85% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.62% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.34% | 98.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.74% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.38% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.14% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.87% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.41% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.39% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 86.96% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.15% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.96% | 97.09% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 85.41% | 92.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.59% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.12% | 90.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.05% | 96.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.62% | 82.69% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.17% | 90.20% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.54% | 98.10% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.41% | 98.89% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.41% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14499470 |
| LOTUS | LTS0129735 |
| wikiData | Q103817660 |