Compound Detail
CHEMBL5416554
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COc1c2c(c(C(OC)OC)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 | CHEMBL5416554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTNJPISEVSHXHK-NEGKNNBRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
4.71
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
| Alpha-glucosidase CHEMBL5291954 | IC50 | 4.04 | 4.04 | 92000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | IC50 | = | 44000.0 | nM | 4.36 | Immunosuppressive activity in mouse splenocyte assessed as reduction in LPS-indu... | 38128907 |
| Alpha-glucosidase | IC50 | = | 92000.0 | nM | 4.04 | 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 | Alpha-glucosidase | 1 |
Data from ChEMBL 36 via Core Engine