Compound Detail
CHEMBL516398
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C[C@]12CCC/C(=C\C=C3C[C@@H](O)C[C@H](O)C3)[C@@H]1CC=C2C1(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL516398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJGFBWFAKKQZRQ-OKBOPATNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
5.91
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 10.85 | 10.85 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 0.014 | nM | 10.85 | Inhibition of LPS-induced TNFalpha production in human PBMC after 24 hrs by ELIS... | 19309155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19309155 | 10.1021/jm801365a | PBMC | 2 |
Data from ChEMBL 36 via Core Engine