Compound Detail
CHEMBL3358085
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C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC(=O)[C@]13C[C@@H](CO)[C@H](CC[C@H]12)C3
Basic Information
| ChEMBL ID | CHEMBL3358085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARJKNIJNDARKPR-JFMLXJOGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
334.5
MW (Da)
3.27
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 100.0 | nM | 7.0 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... | 25338180 |
| PBMC | IC50 | = | 100.0 | nM | 7.0 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 25338180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25338180 | 10.1021/np500125x | PBMC | 3 |
Data from ChEMBL 36 via Core Engine