Compound Detail
CHEMBL164428
SHINJUDILACTONE Enter ChEMBL ID:
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CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)C(=O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)C[C@H]5[C@H]4C
Basic Information
| ChEMBL ID | CHEMBL164428 |
| Name | SHINJUDILACTONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCAPDGKSNAMUQC-XRFSQBOSSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
0.37
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.37
IC50 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.37 | 4.37 | 43000.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.2 | 4.2 | 63100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 43000.0 | nM | 4.37 | Inhibition of HIV-1 replication in H9 lymphocytic cells. | - |
| RAW264.7 | IC50 | = | 63100.0 | nM | 4.2 | Antiinflammatory activity in mouse RAW264.7 cells assessed as decrease in LPS-in... | 25666824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00096-0 | H9 | 1 |
| - | 10.1016/0960-894X(96)00096-0 | Human immunodeficiency virus 1 | 1 |
| - | 10.1016/0960-894X(96)00096-0 | ADMET | 1 |
| 25666824 | 10.1016/j.bmcl.2015.01.034 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine