Compound Detail
CHEMBL5432682
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COc1c2c(c(C=O)c3c1C(=O)OC3)O[C@]1(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]1C2
Basic Information
| ChEMBL ID | CHEMBL5432682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JESSCQKBIGPMRI-ZDLMSRMUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
4.09
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Splenocyte CHEMBL612422 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 9600.0 | nM | 5.02 | Cytotoxicity against human HeLa cells by MTT assay | 38128907 |
| Splenocyte | IC50 | = | 35000.0 | nM | 4.46 | Immunosuppressive activity in mouse splenocyte assessed as reduction in ConA-ind... | 38128907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38128907 | 10.1021/acs.jnatprod.3c00986 | Splenocyte | 3 |
| 38128907 | 10.1021/acs.jnatprod.3c00986 | Unchecked | 1 |
| 38128907 | 10.1021/acs.jnatprod.3c00986 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine