Compound Detail
CHEMBL5181057
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CO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@]3(O)C(=O)O[C@@]4(C)[C@H]5C[C@]6(C)[C@@H](CO[C@@]7(O[C@@]43[C@H]6C7=O)[C@@H]1C[C@H]2O)C(=O)O5
Basic Information
| ChEMBL ID | CHEMBL5181057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKBKMEUABLQCJI-PODXOSIASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
0.38
ALogP
11
HBA
2
HBD
154.9
PSA (Ų)
0.43
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.12 | 4.12 | 75300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 75300.0 | nM | 4.12 | Antiinflammatory activity in mouse RAW264.7 assessed as inhibition of LPS-stimul... | 35608269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35608269 | 10.1021/acs.jnatprod.2c00101 | RAW264.7 | 2 |
| 35608269 | 10.1021/acs.jnatprod.2c00101 | A549 | 1 |
| 35608269 | 10.1021/acs.jnatprod.2c00101 | HepG2 | 1 |
| 35608269 | 10.1021/acs.jnatprod.2c00101 | MCF7 | 1 |
| 35608269 | 10.1021/acs.jnatprod.2c00101 | SGC-7901 | 1 |
| 35608269 | 10.1021/acs.jnatprod.2c00101 | L02 | 1 |
Data from ChEMBL 36 via Core Engine