Compound Detail
CHEMBL4129364
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CC(=O)O[C@H]1Cc2cc3c(cc2[C@@H]2[C@@]1(C)c1ccc4c(c1C[N@@+]2(C)[O-])OCO4)OCO3
Basic Information
| ChEMBL ID | CHEMBL4129364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZDSMLBGBZGKRC-KELGSRBJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
3.09
ALogP
7
HBA
0
HBD
86.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.65 | 5.65 | 2260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 2260.0 | nM | 5.65 | Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... | 29853329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29853329 | 10.1016/j.bmcl.2018.05.039 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine