Compound Detail
CHEMBL5182035
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C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2[C@H]2C[C@]3(O)C(=O)O[C@@]4(C)[C@H]5C[C@@]6(C)[C@@H]7[C@@]2(O)[C@@]1(OC[C@H]6C(=O)O5)O[C@@]743
Basic Information
| ChEMBL ID | CHEMBL5182035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIKPZCKXLAUCEB-HTMGBTGASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
0.96
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 9500.0 | nM | 5.02 | 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