Compound Detail
CHEMBL512001
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CC(=O)O[C@H]1O[C@@H](C2=CC(=O)OC2O)C[C@@H]2[C@@H]1CCC1[C@@]3(C)CCCC(C)(C)C3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL512001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVWQZLJUVIFAOY-HTAWZIAISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
4.74
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase A2 CHEMBL4426 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase A2 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of human synovial secretory PLA2 | 9599251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599251 | 10.1021/np9704922 | Phospholipase A2 | 4 |
| 9599251 | 10.1021/np9704922 | Acidic phospholipase A2 2 | 1 |
| 9599251 | 10.1021/np9704922 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine