Compound Detail
CHEMBL4856444
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COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)C[C@H](O)C[C@H](C)OC2=O
Basic Information
| ChEMBL ID | CHEMBL4856444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIQPMEXHFMIMLI-MVFXTDLHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
0.79
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | IC50 | 4.73 | 4.695 | 18800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | IC50 | = | 18800.0 | nM | 4.73 | Immunosuppressive activity in BALB/c mouse splenocytes assessed as inhibition of... | 33544615 |
| Splenocyte | IC50 | = | 21900.0 | nM | 4.66 | Immunosuppressive activity in BALB/c mouse splenocytes assessed as inhibition of... | 33544615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33544615 | 10.1021/acs.jnatprod.0c01344 | Splenocyte | 3 |
Data from ChEMBL 36 via Core Engine