Compound Detail
CHEMBL506204
PEDUNCULAGIN Enter ChEMBL ID:
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O=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
Basic Information
| ChEMBL ID | CHEMBL506204 |
| Name | PEDUNCULAGIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYMHVUYNBVWXKH-ZITZVVOASA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
784.5
MW (Da)
0.67
ALogP
22
HBA
13
HBD
377.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.82
Ki 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Prothrombin CHEMBL4471 | IC50 | 6.82 | 6.785 | 150.0 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.0 | 6.0 | 990.0 | 1 |
| Squalene monooxygenase CHEMBL4241 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.11 | 5.015 | 7800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 42.0 | nM | 7.38 | Inhibition of bovine thrombin by Lineweaver-Burke plot analysis | 9834152 |
| Prothrombin | IC50 | = | 150.0 | nM | 6.82 | Inhibition of bovine thrombin-catalyzed hydrolysis of fibrinogen | 9834152 |
| Prothrombin | IC50 | = | 180.0 | nM | 6.75 | Inhibition of bovine thrombin-catalyzed hydrolysis of S-2238 | 9834152 |
| Coagulation factor X | IC50 | = | 560.0 | nM | 6.25 | Inhibition of human factor 10a-catalyzed hydrolysis of S-2222 | 9834152 |
| Coagulation factor X | Ki | = | 990.0 | nM | 6.0 | Inhibition of human factor 10a | 9834152 |
| Squalene monooxygenase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... | 11520216 |
| Unchecked | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of lipid peroxidation in Sprague-Dawley rat heart mitochondria assess... | 7494143 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of lipid peroxidation in Sprague-Dawley rat heart mitochondria assess... | 7494143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9834152 | 10.1021/np9801458 | Plasma | 12 |
| 2413172 | 10.1021/np50040a016 | Unchecked | 10 |
| 20144544 | 10.1016/j.bmcl.2010.01.084 | Hepatitis C virus | 6 |
| 9834152 | 10.1021/np9801458 | Prothrombin | 3 |
| 9834152 | 10.1021/np9801458 | Coagulation factor X | 2 |
| 7494143 | 10.1021/np50123a005 | Unchecked | 2 |
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
| 9834152 | 10.1021/np9801458 | Unchecked | 1 |
| 9834152 | 10.1021/np9801458 | Mus musculus | 1 |
| 9834152 | 10.1021/np9801458 | Rattus norvegicus | 1 |
| 7807126 | 10.1021/np50112a010 | Blood | 1 |
Data from ChEMBL 36 via Core Engine