Compound Detail
CHEMBL5646817
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CC1(C)O[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@@H](CC(=O)c5ccccc5N)[C@]4(C)C(=O)O)C2=CC(=O)[C@@H]1O3
Basic Information
| ChEMBL ID | CHEMBL5646817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JODWESZPTTZJIC-JSPOZBCSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
3.27
ALogP
7
HBA
3
HBD
136.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 11000.0 | nM | 4.96 | Antiinflammatory activity against mouse RAW264.7 cells stably transfected with l... | 38634860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38634860 | 10.1021/acs.jnatprod.4c00116 | Unchecked | 4 |
| 38634860 | 10.1021/acs.jnatprod.4c00116 | RAW264.7 | 2 |
| 38634860 | 10.1021/acs.jnatprod.4c00116 | BMDM | 1 |
| 38634860 | 10.1021/acs.jnatprod.4c00116 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
| 38634860 | 10.1021/acs.jnatprod.4c00116 | NF-kappa-B inhibitor alpha | 1 |
Data from ChEMBL 36 via Core Engine