Compound Detail
CHEMBL598784
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COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4C=O)CC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL598784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFGTZJTYYBLGMJ-CQAWWZBVSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.5
MW (Da)
4.31
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 5.0 | nM | 8.3 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... | 25338180 |
| PBMC | IC50 | = | 6.0 | nM | 8.22 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... | 25338180 |
| PBMC | IC50 | = | 400.0 | nM | 6.4 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 25338180 |
| RAW264.7 | IC50 | = | 5000.0 | nM | 5.3 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 21334121 |
| RAW264.7 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against mouse RAW264.7 cells assessed as reduction in cell viabilit... | 20116261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25338180 | 10.1021/np500125x | PBMC | 3 |
| 21334121 | 10.1016/j.ejmech.2011.01.052 | RAW264.7 | 2 |
| 20116261 | 10.1016/j.bmc.2009.11.064 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine