Compound Detail
CHEMBL414441
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COC(=O)c1cc2c(c(C)c1C(=O)OC)C(C)=CC1[C@@](C)(C(=O)OC)CCC[C@]21C
Basic Information
| ChEMBL ID | CHEMBL414441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPRAEOJLDYPFQW-ZCWDRPESSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
4.22
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 200.0 | nM | 6.7 | Inhibition of IL1-beta release stimulated with LPS in human monocytes | 10091704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091704 | 10.1016/s0960-894x(99)00023-2 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine