CID 9913388
| Internal ID | 27ec3a4c-6a64-42b3-85c5-2c192c838751 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36N4O6/c1-15(2)20(27-22(31)21(30)17(26)14-16-8-4-3-5-9-16)24(33)28-12-6-10-18(28)23(32)29-13-7-11-19(29)25(34)35/h3-5,8-9,15,17-21,30H,6-7,10-14,26H2,1-2H3,(H,27,31)(H,34,35)/t17-,18+,19+,20+,21+/m1/s1 |
| InChI Key | ZLNGLBIUHZXFQA-SYAJIYQZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H36N4O6 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.26348488 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | 0.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6971 | 69.71% |
| Caco-2 | - | 0.8135 | 81.35% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6766 | 67.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6929 | 69.29% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.7127 | 71.27% |
| CYP3A4 substrate | + | 0.5869 | 58.69% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.7684 | 76.84% |
| CYP3A4 inhibition | - | 0.8885 | 88.85% |
| CYP2C9 inhibition | - | 0.8914 | 89.14% |
| CYP2C19 inhibition | - | 0.7361 | 73.61% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.8699 | 86.99% |
| CYP2C8 inhibition | - | 0.8677 | 86.77% |
| CYP inhibitory promiscuity | - | 0.8973 | 89.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6741 | 67.41% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9687 | 96.87% |
| Skin irritation | - | 0.7714 | 77.14% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4921 | 49.21% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7191 | 71.91% |
| skin sensitisation | - | 0.8907 | 89.07% |
| Respiratory toxicity | + | 0.9778 | 97.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8464 | 84.64% |
| Acute Oral Toxicity (c) | III | 0.6486 | 64.86% |
| Estrogen receptor binding | + | 0.5599 | 55.99% |
| Androgen receptor binding | + | 0.6512 | 65.12% |
| Thyroid receptor binding | - | 0.5961 | 59.61% |
| Glucocorticoid receptor binding | - | 0.4701 | 47.01% |
| Aromatase binding | - | 0.6370 | 63.70% |
| PPAR gamma | + | 0.5808 | 58.08% |
| Honey bee toxicity | - | 0.9289 | 92.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7022 | 70.22% |
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 | 99.48% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.95% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.74% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.60% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.68% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.39% | 83.82% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 89.10% | 90.65% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.65% | 98.24% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.17% | 97.64% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.88% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.67% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.25% | 90.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 85.04% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.96% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.91% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.92% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.85% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.92% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.62% | 97.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.14% | 96.03% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 82.03% | 92.22% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.83% | 90.24% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.78% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.48% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.47% | 93.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.01% | 93.31% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.64% | 98.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.55% | 80.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.46% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9913388 |
| LOTUS | LTS0022614 |
| wikiData | Q105378992 |