Compound Detail
CHEMBL5203759
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C[C@]12OC(=O)[C@@]3(O)CC[C@H]4[C@@H](C[C@@H](O)[C@]5(O)CC=CC(=O)[C@]45C)[C@@]45OC[C@H]6C(=O)O[C@@H]1C[C@@]6(CO)[C@H](C4=O)[C@]23O5
Basic Information
| ChEMBL ID | CHEMBL5203759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJXAUMXJVHGSHY-IWTBKHQYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
560.5
MW (Da)
-1.30
ALogP
12
HBA
4
HBD
186.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.37 | 4.37 | 43200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 43200.0 | nM | 4.37 | 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