Compound Detail
CHEMBL3746722
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CC1=C2[C@@H](O)C3=C([C@@H](O)[C@H]2OC1=O)[C@]1(C)CCCC(C)(C)[C@H]1CC3
Basic Information
| ChEMBL ID | CHEMBL3746722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGBOVQVYKZEUPU-NRKNHTPJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
2.89
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.48 | 4.48 | 33060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 33060.0 | nM | 4.48 | 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