Compound Detail
CHEMBL291715
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CC(=O)O[C@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CC=C(C(=O)O)[C@H](C(=O)O)[C@]21C
Basic Information
| ChEMBL ID | CHEMBL291715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDTYXUGLDZQTGL-BSGCJEKESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
5.31
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Phospholipase A2, membrane associated CHEMBL3474 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.0 | 4.69 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 200.0 | nM | 6.7 | In vitro inhibition of PGE-2 production in murine resident peritoneal macrophage | - |
| Phospholipase A2, membrane associated | IC50 | = | 4800.0 | nM | 5.32 | In vitro inhibitory activity against human synovial fluid phospholipase A2 (HSF-... | - |
| Homo sapiens | IC50 | = | 10000.0 | nM | 5.0 | In vitro inhibition of platelet activating factor (PAF) production in human PMN ... | - |
| Homo sapiens | IC50 | = | 42000.0 | nM | 4.38 | In vitro percent inhibition of LTB4 production in human PMN at 10 uM | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80388-7 | Homo sapiens | 3 |
| - | 10.1016/S0960-894X(01)80388-7 | Phospholipase A2, membrane associated | 1 |
| - | 10.1016/S0960-894X(01)80388-7 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine