Compound Detail
CHEMBL5208941
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C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@@]14O[C@]56[C@H]2[C@]1(O)[C@H](C[C@]5(O)C(=O)O[C@@]36C)[C@H]1[C@H]4CC(O)[C@]2(O)CC=CC(=O)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5208941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQRVQWPWXYBPRR-NAPADNDBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
-0.88
ALogP
11
HBA
4
HBD
169.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 9000.0 | nM | 5.05 | 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