Compound Detail
CHEMBL3745928
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CC1=C2[C@H](OC1=O)[C@H](O)[C@H]1[C@]3(C)CCCC(C)(C)[C@H]3CC[C@@]1(O)[C@H]2O
Basic Information
| ChEMBL ID | CHEMBL3745928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEVHDQRDCPDJKW-HLVONWIVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
1.94
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.25 | 5.03 | 5600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells after ... | 26702644 |
| RAW264.7 | IC50 | = | 15450.0 | nM | 4.81 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 26615888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26615888 | 10.1016/j.bmcl.2015.11.080 | RAW264.7 | 2 |
| 26702644 | 10.1021/acs.jnatprod.5b00789 | RAW264.7 | 2 |
Data from ChEMBL 36 via Core Engine