Compound Detail
CHEMBL3629247
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COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
Basic Information
| ChEMBL ID | CHEMBL3629247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFROTAADEFYDOT-LWQPPDATSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
1.25
ALogP
8
HBA
3
HBD
125.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | IC50 | 5.09 | 5.08 | 8100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | IC50 | = | 8100.0 | nM | 5.09 | Immunosuppressive activity in BALB/c mouse splenocytes assessed as inhibition of... | 33544615 |
| Splenocyte | IC50 | = | 8500.0 | nM | 5.07 | 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 |
| 26481152 | 10.1016/j.bmc.2015.09.037 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
Data from ChEMBL 36 via Core Engine