Compound Detail
CHEMBL4869254
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COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O
Basic Information
| ChEMBL ID | CHEMBL4869254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEQZWEXWOFPKOT-KMIRMROWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
1.60
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | IC50 | 5.17 | 5.055 | 6800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | IC50 | = | 6800.0 | nM | 5.17 | Immunosuppressive activity in BALB/c mouse splenocytes assessed as inhibition of... | 33544615 |
| Splenocyte | IC50 | = | 11400.0 | nM | 4.94 | 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