Compound Detail
CHEMBL3325487
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COC(=O)[C@@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
Basic Information
| ChEMBL ID | CHEMBL3325487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKJBSZTYNDRXEQ-OKXQOVHHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
1.12
ALogP
12
HBA
6
HBD
200.3
PSA (Ų)
0.13
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.63 | 4.63 | 23260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 23260.0 | nM | 4.63 | Inhibition of NO production in LPS-stimulated mouse RAW264.7 cells pre-incubated... | 25176187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25176187 | 10.1016/j.bmcl.2014.08.004 | RAW264.7 | 2 |
| 31646857 | 10.1021/acs.jnatprod.9b00674 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine