Compound Detail
CHEMBL3746044
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CC1=C2[C@@H](O)[C@@]3(O)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3[C@@H](O)[C@H]2OC1=O
Basic Information
| ChEMBL ID | CHEMBL3746044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEVHDQRDCPDJKW-YRJLCNQLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
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 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.35 | 5.35 | 4440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 4440.0 | nM | 5.35 | 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 |
| 28383891 | 10.1021/acs.jnatprod.6b00786 | Mycolicibacterium smegmatis | 1 |
Data from ChEMBL 36 via Core Engine