Compound Detail
CHEMBL5439186
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COc1c2c(c(C=O)c3c1C(=O)OC3)O[C@]1(C)CC[C@@]3(O)C(C)(C)CCC[C@]3(C)[C@H]1C2
Basic Information
| ChEMBL ID | CHEMBL5439186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKBUIMDWAPDRJE-LRGWBYFTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
4.23
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 3 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | IC50 | 5.42 | 4.9 | 3800.0 | 2 |
| Alpha-glucosidase CHEMBL5291954 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | IC50 | = | 3800.0 | nM | 5.42 | Immunosuppressive activity in mouse splenocyte assessed as reduction in LPS-indu... | 38128907 |
| Splenocyte | IC50 | = | 42000.0 | nM | 4.38 | Immunosuppressive activity in mouse splenocyte assessed as reduction in ConA-ind... | 38128907 |
| Alpha-glucosidase | IC50 | = | 61000.0 | nM | 4.21 | Inhibition of Saccharomyces cerevisiae alpha glucosidase using p-nitrophenyl glu... | 38128907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38128907 | 10.1021/acs.jnatprod.3c00986 | Splenocyte | 3 |
| 38128907 | 10.1021/acs.jnatprod.3c00986 | Unchecked | 3 |
| 38128907 | 10.1021/acs.jnatprod.3c00986 | Alpha-glucosidase | 1 |
Data from ChEMBL 36 via Core Engine