Compound Detail
CHEMBL494942
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CC(C)(O)CCCC1(C2=CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](F)C4)CCC[C@]23C)CC1
Basic Information
| ChEMBL ID | CHEMBL494942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOKXDKPXBKWWDZ-RMEQXRQESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
6.58
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 10.51 | 9.365 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 0.031 | nM | 10.51 | Inhibition of LPS-induced TNFalpha production in human PBMC after 24 hrs by ELIS... | 19309155 |
| PBMC | IC50 | = | 6.0 | nM | 8.22 | Inhibition of IFN-gamma production in human PBMC after 5 days by ELISA-based mix... | 19309155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19309155 | 10.1021/jm801365a | PBMC | 2 |
Data from ChEMBL 36 via Core Engine