Compound Detail
CHEMBL56332
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CC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2C[C@H](O)[C@@]2(C)C1CC=C(CO)[C@@H]2CO
Basic Information
| ChEMBL ID | CHEMBL56332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEUIOGOFKGESPD-VWVTZAMDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
390.6
MW (Da)
4.55
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Phospholipase A2, membrane associated CHEMBL3474 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 300.0 | nM | 6.52 | In vitro inhibition of PGE-2 production in murine resident peritoneal macrophage | - |
| Phospholipase A2, membrane associated | IC50 | = | 50000.0 | nM | 4.3 | In vitro inhibition tested against Phospholipase A2 (HSF-PLA2) by monitoring hyd... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80388-7 | Phospholipase A2, membrane associated | 2 |
| - | 10.1016/S0960-894X(01)80388-7 | Homo sapiens | 2 |
| - | 10.1016/S0960-894X(01)80388-7 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine